Methoxyfenozide_CONF18_water

Title:	Methoxyfenozide_CONF18_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344486
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_CONF18_water
O	-3.766197	-0.981798	-0.062908
O	-0.568864	0.192609	2.016390
O	4.079535	2.916687	0.150430
N	-2.205426	0.665167	-0.141237
N	-0.855785	0.889719	-0.117235
C	-3.140236	1.806646	0.114102
C	-3.819498	1.659317	1.475978
C	-4.172538	1.887694	-1.010388
C	-2.339976	3.106029	0.115462
C	-2.605793	-0.634513	-0.215413
C	-1.551132	-1.662067	-0.488974
C	-0.100745	0.569706	0.956023
C	-1.396884	-2.689729	0.430540
C	-0.785750	-1.640499	-1.651464
C	1.369110	0.613210	0.680376
C	-0.455083	-3.694035	0.215095
C	0.149078	-2.638924	-1.893478
C	2.069348	1.808137	0.563675
C	0.302398	-3.653475	-0.949319
C	1.993082	-0.625290	0.531822
C	3.441455	1.732186	0.265072
C	-0.262045	-4.781598	1.228903
C	1.026026	-2.593669	-3.108377
C	1.411908	3.144697	0.744829
C	3.340339	-0.670636	0.235065
C	4.070202	0.503801	0.100928
C	5.473928	2.916570	-0.093249
H	-4.420580	2.547851	1.673697
H	-3.082536	1.574804	2.274830
H	-4.482846	0.799162	1.526626
H	-4.834212	1.025649	-1.046131
H	-3.686382	1.990035	-1.981571
H	-4.795037	2.769996	-0.858264
H	-1.646356	3.165553	0.953060
H	-3.042084	3.933145	0.218898
H	-1.786371	3.261849	-0.811140
H	-0.409989	1.150170	-0.986403
H	-1.998342	-2.703944	1.332333
H	-0.914136	-0.843545	-2.375407
H	1.038859	-4.429842	-1.126596
H	1.422714	-1.539884	0.633382
H	0.005447	-4.368724	2.202703
H	-1.174924	-5.362252	1.369233
H	0.527757	-5.469420	0.930379
H	0.537111	-2.093419	-3.943540
H	1.945741	-2.044337	-2.893774
H	1.315579	-3.593061	-3.431725
H	2.058712	3.841270	1.276054
H	1.162193	3.604393	-0.213870
H	0.492540	3.068305	1.321466
H	3.836359	-1.623292	0.105014
H	5.124590	0.442186	-0.130572
H	5.781212	3.959337	-0.119217
H	5.721474	2.455269	-1.052328
H	6.027253	2.408008	0.699990

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	1.220820
O2	C12	1.218899
O3	C21	1.350308
O3	C27	1.415525
N4	N5	1.368404
N4	C10	1.361971
N4	C6	1.497345
N5	C12	1.350695
N5	H37	1.010951
C6	C7	1.528990
C6	C9	1.526045
C6	C8	1.528625
C7	H28	1.090819
C7	H29	1.090147
C7	H30	1.087411
C8	H32	1.090879
C8	H33	1.090460
C8	H31	1.087296
C9	H35	1.089851
C9	H34	1.089138
C9	H36	1.090573
C10	C11	1.497669
C11	C14	1.391998
C11	C13	1.387583
C12	C15	1.496111
C13	C16	1.393570
C13	H38	1.084059
C14	H39	1.084303
C14	C17	1.389002
C15	C18	1.389893
C15	C20	1.394737
C16	C22	1.499288
C16	C19	1.389706
C17	C19	1.394366
C17	C23	1.499021
C18	C21	1.406275
C18	C24	1.500479
C19	H40	1.084688
C20	C25	1.380298
C20	H41	1.082643
C21	C26	1.389675
C22	H43	1.090963
C22	H42	1.091010
C22	H44	1.089038
C23	H45	1.089397
C23	H46	1.092564
C23	H47	1.089578
C24	H48	1.088930
C24	H50	1.087926
C24	H49	1.092145
C25	H51	1.081898
C25	C26	1.389243
C26	H52	1.081260
C27	H53	1.087410
C27	H54	1.092662
C27	H55	1.092718

Solvation input


CPCM Dielectric	-0.05311179Eh
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	-1190.50864774	Eh
Nuclear Repulsion	2618.53300799	Eh
Electronic Energy	-3809.04165573	Eh
One Electron Energy	-6824.79285198	Eh
Two Electron Energy	3015.75119625	Eh
Potential Energy	-2375.68346377	Eh
Kinetic Energy	1185.17481603	Eh
Virial Ratio	2.00450046
Dispersion correction	-0.033245406	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.51452	2.73733	3.25184
y	7.66767	-6.09005	1.57761
z	-4.46929	2.22493	-2.24436
μ [Debye]			10.81400

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1190.50864774	Eh
Final Single Point Energy	-1190.54189314
CPCM Dielectric	-0.05311179	Eh
Nuclear Repulsion	2618.53300799	Eh
Dispersion correction	-0.033245406	Eh

Report data

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