Fenpyroximate_E_CONF1_gas

Title:	Fenpyroximate_E_CONF1_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346356
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C20H19N3O4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
Fenpyroximate_E_CONF1_gas
O	1.944165	-1.099094	0.728082
O	0.862191	1.377074	1.307213
O	-5.306857	0.003224	-1.722472
O	-6.093109	-0.707471	0.235535
N	4.132477	-1.039817	0.025767
N	5.073414	-0.227709	-0.466429
N	1.194103	2.327815	0.391883
C	3.136624	0.907190	-0.195107
C	2.965214	-0.406682	0.214974
C	4.490807	0.937345	-0.621314
C	5.240753	2.104654	-1.160459
C	4.433408	-2.416339	0.326594
C	2.252316	2.050103	-0.256888
C	-1.576876	1.229997	1.338814
C	0.812772	-1.322478	-0.015332
C	-0.316675	1.726869	1.996425
C	-1.801194	1.396272	-0.024303
C	-2.558619	0.613579	2.108314
C	-3.954928	0.333730	0.172837
C	-2.975020	0.949319	-0.602311
C	-3.738912	0.173579	1.537552
C	-0.264279	-1.859994	0.674341
C	0.734608	-1.083211	-1.378130
C	-1.427357	-2.163379	-0.009723
C	-0.441998	-1.390895	-2.048807
C	-1.523773	-1.931227	-1.374755
C	-5.220799	-0.176072	-0.399687
H	4.790574	2.485284	-2.079237
H	5.268617	2.928406	-0.446138
H	6.265493	1.816798	-1.385337
H	4.491013	-2.585681	1.401362
H	3.680063	-3.079590	-0.094221
H	5.396100	-2.642126	-0.120554
H	2.531700	2.836285	-0.950091
H	-0.360519	2.813534	2.121050
H	-0.221879	1.284925	2.990582
H	-1.056515	1.877043	-0.643475
H	-2.396853	0.469189	3.170262
H	-3.120741	1.080980	-1.665067
H	-4.494128	-0.305506	2.146200
H	-0.186064	-2.030876	1.739865
H	1.571210	-0.663530	-1.921297
H	-2.270016	-2.571152	0.532002
H	-0.504690	-1.201996	-3.112584
H	-2.439708	-2.157986	-1.903119
H	-6.159342	-0.345064	-2.012796

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	C9	1.336134
O1	C15	1.372084
O2	N7	1.360846
O2	C16	1.409643
O3	C27	1.337652
O3	H46	0.965569
O4	C27	1.202837
N5	N6	1.336839
N5	C9	1.341328
N5	C12	1.440788
N6	C10	1.311782
N7	C13	1.271944
C8	C13	1.446398
C8	C10	1.419991
C8	C9	1.387014
C10	C11	1.488525
C11	H29	1.090687
C11	H28	1.091647
C11	H30	1.087899
C12	H31	1.089551
C12	H33	1.085217
C12	H32	1.088355
C13	H34	1.084743
C14	C16	1.505802
C14	C18	1.391374
C14	C17	1.391422
C15	C23	1.385849
C15	C22	1.387304
C16	H36	1.092085
C16	H35	1.094666
C17	C20	1.382652
C17	H37	1.081231
C18	H38	1.083859
C18	C21	1.382918
C19	C20	1.392847
C19	C21	1.390956
C19	C27	1.479902
C20	H39	1.080750
C21	H40	1.081816
C22	C24	1.383017
C22	H41	1.081970
C23	H42	1.082158
C23	C25	1.388841
C24	H43	1.081582
C24	C26	1.387985
C25	C26	1.384392
C25	H44	1.082236
C26	H45	1.081446

Total SCF energy

	Value	Units
Total Energy	-1238.76239375	Eh
Nuclear Repulsion	2489.41382700	Eh
Electronic Energy	-3728.17622075	Eh
One Electron Energy	-6634.95417272	Eh
Two Electron Energy	2906.77795198	Eh
Potential Energy	-2472.47493769	Eh
Kinetic Energy	1233.71254395	Eh
Virial Ratio	2.00409321
Dispersion correction	-0.027886493	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.13459	-9.62772	0.50687
y	-0.19321	-0.06581	-0.25902
z	-2.53936	2.14863	-0.39073
μ [Debye]			1.75490

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1238.76239375	Eh
Final Single Point Energy	-1238.79028024
Nuclear Repulsion	2489.413827	Eh
Dispersion correction	-0.027886493	Eh

Report data

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