Methoxyfenozide_CONF22_water

Title:	Methoxyfenozide_CONF22_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344484
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C22H28N2O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

55
Methoxyfenozide_CONF22_water
O	-3.734309	-1.076487	0.006513
O	-0.699255	0.855444	2.038411
O	4.372639	0.814906	-0.784832
N	-2.184291	0.564351	-0.226580
N	-0.841356	0.823591	-0.214795
C	-3.143029	1.718647	-0.278059
C	-4.046350	1.572944	-1.502831
C	-2.355177	3.018326	-0.428661
C	-3.965163	1.802377	1.008561
C	-2.569128	-0.731186	-0.111918
C	-1.487737	-1.764825	-0.170929
C	-0.176886	1.014312	0.947161
C	-1.020332	-2.351472	0.998579
C	-1.038576	-2.205200	-1.408495
C	1.221587	1.520706	0.801320
C	-0.075318	-3.371138	0.940150
C	-0.106095	-3.236239	-1.489721
C	2.202332	0.865625	0.060026
C	0.365060	-3.801751	-0.309146
C	1.490332	2.718275	1.468415
C	3.467127	1.475239	-0.033768
C	0.480953	-3.972845	2.195396
C	0.405182	-3.696537	-2.821688
C	1.981908	-0.462610	-0.602676
C	2.742578	3.288008	1.367088
C	3.736314	2.673054	0.616349
C	5.678013	1.349333	-0.903630
H	-4.697996	0.703892	-1.452296
H	-3.455217	1.509074	-2.417360
H	-4.684052	2.454134	-1.583131
H	-1.741934	3.038838	-1.330120
H	-1.722064	3.236822	0.431692
H	-3.074316	3.833319	-0.509043
H	-3.320179	1.893455	1.882286
H	-4.617329	0.944373	1.151303
H	-4.598109	2.689947	0.969502
H	-0.400472	1.042396	-1.098438
H	-1.387230	-2.013502	1.960578
H	-1.414832	-1.746550	-2.316253
H	1.092700	-4.604762	-0.363163
H	0.717334	3.204848	2.048296
H	-0.209633	-3.868454	3.031481
H	0.704433	-5.031833	2.069323
H	1.412292	-3.479341	2.481083
H	1.211857	-3.049373	-3.173146
H	0.801104	-4.710165	-2.770959
H	-0.376442	-3.675528	-3.580891
H	1.094081	-0.958968	-0.223873
H	1.871738	-0.366810	-1.685240
H	2.820871	-1.134949	-0.424908
H	2.958376	4.218880	1.874289
H	4.709830	3.139399	0.551417
H	6.180785	1.417751	0.064255
H	5.674735	2.335735	-1.373922
H	6.233843	0.663141	-1.538195

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	C10	1.221026
O2	C12	1.220219
O3	C21	1.349107
O3	C27	1.415530
N4	N5	1.367779
N4	C10	1.356342
N4	C6	1.501409
N5	C12	1.352049
N5	H37	1.011474
C6	C8	1.527271
C6	C9	1.529152
C6	C7	1.528818
C7	H30	1.090691
C7	H29	1.090817
C7	H28	1.087404
C8	H32	1.090312
C8	H33	1.089879
C8	H31	1.090466
C9	H35	1.087137
C9	H34	1.089814
C9	H36	1.090838
C10	C11	1.497097
C11	C13	1.389378
C11	C14	1.388253
C12	C15	1.494467
C13	H38	1.083642
C13	C16	1.391468
C14	C17	1.392537
C14	H39	1.084414
C15	C20	1.396929
C15	C18	1.393021
C16	C19	1.392875
C16	C22	1.499043
C17	C23	1.499138
C17	C19	1.391240
C18	C21	1.407172
C18	C24	1.500656
C19	H40	1.084991
C20	C25	1.379486
C20	H41	1.081916
C21	C26	1.389199
C22	H43	1.089630
C22	H44	1.092042
C22	H42	1.089424
C23	H45	1.092277
C23	H46	1.089389
C23	H47	1.089847
C24	H49	1.092364
C24	H50	1.089725
C24	H48	1.085403
C25	H51	1.081825
C25	C26	1.388988
C26	H52	1.081401
C27	H55	1.087419
C27	H54	1.092783
C27	H53	1.092823

Solvation input


CPCM Dielectric	-0.05234287Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1190.50946390	Eh
Nuclear Repulsion	2606.73781247	Eh
Electronic Energy	-3797.24727637	Eh
One Electron Energy	-6801.26252127	Eh
Two Electron Energy	3004.01524490	Eh
Potential Energy	-2375.67071652	Eh
Kinetic Energy	1185.16125262	Eh
Virial Ratio	2.00451264
Dispersion correction	-0.032644324	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.37510	1.93605	3.31114
y	1.62015	0.05646	1.67661
z	-7.62047	5.26089	-2.35957
μ [Debye]			11.17879

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1190.5094639	Eh
Final Single Point Energy	-1190.54210823
CPCM Dielectric	-0.05234287	Eh
Nuclear Repulsion	2606.73781247	Eh
Dispersion correction	-0.032644324	Eh

Report data

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