Methoxyfenozide_CONF5_water

Title:	Methoxyfenozide_CONF5_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344480
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_CONF5_water
O	-3.788671	-0.814995	-0.824637
O	-0.281831	1.339596	-1.420843
O	4.387573	2.793215	0.542466
N	-2.270052	0.487744	0.253428
N	-0.949668	0.570759	0.596815
C	-3.164503	1.662796	0.506305
C	-4.309510	1.244452	1.428426
C	-3.697833	2.226344	-0.810999
C	-2.362540	2.756249	1.207732
C	-2.662841	-0.644588	-0.385668
C	-1.626172	-1.718057	-0.523389
C	-0.012256	0.962630	-0.291770
C	-0.994497	-1.901261	-1.745596
C	-1.351822	-2.560491	0.546562
C	1.386157	0.838787	0.213123
C	-0.055280	-2.916994	-1.902923
C	-0.432103	-3.595006	0.404584
C	2.251044	1.931030	0.199270
C	0.211551	-3.750219	-0.820725
C	1.811074	-0.427672	0.617253
C	3.584355	1.709257	0.584128
C	0.643215	-3.103796	-3.216367
C	-0.123629	-4.500821	1.559161
C	1.821616	3.319204	-0.175107
C	3.126853	-0.615494	0.991722
C	4.018889	0.447686	0.975823
C	5.747188	2.647539	0.908380
H	-4.925827	2.115359	1.654652
H	-3.928070	0.854111	2.372885
H	-4.957399	0.493367	0.981982
H	-4.253650	3.142550	-0.607461
H	-4.372713	1.543717	-1.321345
H	-2.882539	2.476826	-1.489664
H	-1.948856	2.428455	2.161545
H	-3.039237	3.585261	1.414461
H	-1.552994	3.149334	0.592002
H	-0.688187	0.299264	1.535557
H	-1.221102	-1.244901	-2.577926
H	-1.850795	-2.409395	1.497607
H	0.940474	-4.545072	-0.935062
H	1.122333	-1.263098	0.614965
H	1.431403	-3.852115	-3.147370
H	-0.053253	-3.427351	-3.991799
H	1.093849	-2.172550	-3.561395
H	0.537800	-5.313840	1.263327
H	0.364027	-3.954826	2.368508
H	-1.031182	-4.940915	1.973869
H	2.239751	3.623157	-1.136846
H	0.741049	3.418547	-0.242552
H	2.161291	4.044774	0.564251
H	3.470804	-1.595304	1.294668
H	5.045267	0.276764	1.270300
H	6.272015	1.942775	0.258811
H	5.859345	2.326227	1.946723
H	6.201919	3.628958	0.796483

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	1.220338
O2	C12	1.220483
O3	C27	1.415510
O3	C21	1.349763
N4	N5	1.366828
N4	C10	1.358272
N4	C6	1.498244
N5	H37	1.011592
N5	C12	1.349773
C6	C8	1.528829
C6	C7	1.528516
C6	C9	1.526691
C7	H28	1.090644
C7	H29	1.090810
C7	H30	1.087750
C8	H31	1.090777
C8	H32	1.087150
C8	H33	1.089969
C9	H36	1.090415
C9	H35	1.089916
C9	H34	1.090111
C10	C11	1.498661
C11	C13	1.387936
C11	C14	1.389157
C12	C15	1.491916
C13	C16	1.392334
C13	H38	1.083943
C14	C17	1.391496
C14	H39	1.084569
C15	C18	1.393275
C15	C20	1.395634
C16	C22	1.499308
C16	C19	1.391623
C17	C23	1.499568
C17	C19	1.392754
C18	C24	1.500531
C18	C21	1.405353
C19	H40	1.084524
C20	H41	1.082731
C20	C25	1.380862
C21	C26	1.390614
C22	H43	1.091353
C22	H44	1.090566
C22	H42	1.089028
C23	H47	1.090559
C23	H46	1.091312
C23	H45	1.089039
C24	H48	1.091864
C24	H49	1.087218
C24	H50	1.090175
C25	C26	1.387924
C25	H51	1.081714
C26	H52	1.081380
C27	H53	1.092738
C27	H55	1.087421
C27	H54	1.092692

Solvation input


CPCM Dielectric	-0.05173274Eh
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	-1190.51065814	Eh
Nuclear Repulsion	2598.53694911	Eh
Electronic Energy	-3789.04760725	Eh
One Electron Energy	-6784.98468489	Eh
Two Electron Energy	2995.93707764	Eh
Potential Energy	-2375.67814796	Eh
Kinetic Energy	1185.16748982	Eh
Virial Ratio	2.00450837
Dispersion correction	-0.032156182	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.24979	2.60416	2.85395
y	4.35241	-4.36526	-0.01285
z	5.65181	-2.56624	3.08557
μ [Debye]			10.68340

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1190.51065814	Eh
Final Single Point Energy	-1190.54281432
CPCM Dielectric	-0.05173274	Eh
Nuclear Repulsion	2598.53694911	Eh
Dispersion correction	-0.032156182	Eh

Report data

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