Methoxyfenozide_CONF6_water

Title:	Methoxyfenozide_CONF6_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344479
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_CONF6_water
O	-3.696603	-1.142366	0.289889
O	-0.542237	0.796551	1.853420
O	4.564554	0.350538	0.568901
N	-2.382081	0.649498	-0.166100
N	-1.085239	1.047094	-0.324154
C	-3.440233	1.695091	0.003573
C	-4.535968	1.481920	-1.040629
C	-2.815817	3.068013	-0.234257
C	-4.013715	1.667923	1.420946
C	-2.607868	-0.684923	-0.021812
C	-1.451155	-1.605701	-0.251135
C	-0.218130	1.077531	0.711278
C	-1.129999	-2.503927	0.756540
C	-0.746993	-1.620657	-1.451983
C	1.160210	1.485142	0.309853
C	-0.077622	-3.402149	0.592147
C	0.293427	-2.519694	-1.645092
C	2.261852	0.692379	0.630741
C	0.619920	-3.394302	-0.609613
C	1.305348	2.690762	-0.380466
C	3.531125	1.154577	0.239747
C	0.320109	-4.317098	1.710827
C	1.044619	-2.556279	-2.942290
C	2.167960	-0.632887	1.328552
C	2.564603	3.120701	-0.746748
C	3.682467	2.356071	-0.441685
C	5.871385	0.725231	0.175908
H	-5.074257	0.546473	-0.906936
H	-4.121731	1.499498	-2.049733
H	-5.264699	2.290023	-0.967449
H	-2.369945	3.161094	-1.225148
H	-2.064323	3.323201	0.513194
H	-3.608628	3.812715	-0.163311
H	-3.225322	1.780729	2.165256
H	-4.561652	0.754139	1.637891
H	-4.706650	2.501413	1.542390
H	-0.762906	1.226631	-1.264862
H	-1.681992	-2.490876	1.689402
H	-1.009489	-0.936150	-2.250615
H	1.445131	-4.085121	-0.745188
H	0.437594	3.295953	-0.610296
H	1.003897	-5.093233	1.369715
H	0.823945	-3.760557	2.504133
H	-0.545978	-4.802537	2.161125
H	0.622667	-3.301737	-3.619408
H	1.006898	-1.595104	-3.453725
H	2.091364	-2.817530	-2.788628
H	2.683508	-1.408431	0.761073
H	2.635796	-0.595210	2.314377
H	1.144937	-0.965729	1.468056
H	2.687492	4.057404	-1.273578
H	4.658998	2.709920	-0.742534
H	6.178896	1.672341	0.625628
H	5.965403	0.799036	-0.910226
H	6.535162	-0.059751	0.530546

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	1.221374
O2	C12	1.220034
O3	C27	1.415149
O3	C21	1.350110
N4	N5	1.365600
N4	C10	1.361058
N4	C6	1.497244
N5	H37	1.010477
N5	C12	1.350897
C6	C9	1.529237
C6	C8	1.526884
C6	C7	1.528540
C7	H29	1.090959
C7	H30	1.090612
C7	H28	1.087515
C8	H33	1.090029
C8	H31	1.090564
C8	H32	1.090205
C9	H34	1.090085
C9	H36	1.090694
C9	H35	1.087337
C10	C11	1.496130
C11	C14	1.392158
C11	C13	1.387573
C12	C15	1.492350
C13	H38	1.084019
C13	C16	1.393314
C14	C17	1.388536
C14	H39	1.084097
C15	C20	1.396827
C15	C18	1.394653
C16	C19	1.389552
C16	C22	1.498922
C17	C23	1.499450
C17	C19	1.394186
C18	C21	1.406256
C18	C24	1.500695
C19	H40	1.084705
C20	H41	1.082624
C20	C25	1.380121
C21	C26	1.389547
C22	H43	1.092210
C22	H42	1.089178
C22	H44	1.090195
C23	H47	1.089743
C23	H45	1.091897
C23	H46	1.089425
C24	H48	1.090546
C24	H50	1.084814
C24	H49	1.091852
C25	C26	1.388288
C25	H51	1.081695
C26	H52	1.081357
C27	H55	1.087458
C27	H53	1.092625
C27	H54	1.092691

Solvation input


CPCM Dielectric	-0.05349903Eh
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	-1190.51070551	Eh
Nuclear Repulsion	2623.70711375	Eh
Electronic Energy	-3814.21781926	Eh
One Electron Energy	-6835.54290171	Eh
Two Electron Energy	3021.32508246	Eh
Potential Energy	-2375.68971767	Eh
Kinetic Energy	1185.17901216	Eh
Virial Ratio	2.00449864
Dispersion correction	-0.032840212	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.63525	2.27662	2.91187
y	1.35691	0.32328	1.68019
z	-4.14917	1.40452	-2.74465
μ [Debye]			11.03127

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1190.51070551	Eh
Final Single Point Energy	-1190.54354572
CPCM Dielectric	-0.05349903	Eh
Nuclear Repulsion	2623.70711375	Eh
Dispersion correction	-0.032840212	Eh

Report data

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