picarbutrazox_E_CONF317_gas

Title:	picarbutrazox_E_CONF317_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401496
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C20H23N7O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

53
picarbutrazox_E_CONF317_gas
O	-3.102411	2.543328	-0.060437
O	2.932620	-0.142181	-0.319506
O	-3.171744	2.288726	-2.309596
N	-1.337673	1.732070	-1.065429
N	0.749622	0.995701	-1.508480
N	1.279698	-3.942966	0.011408
N	2.342799	-1.355080	-0.259724
N	0.733764	-3.513151	2.038468
N	0.643409	-5.000722	0.498307
N	0.328114	-4.730608	1.702146
C	-4.432601	3.105987	0.091635
C	-5.498943	2.118859	-0.367694
C	-4.542404	3.324501	1.595433
C	-4.538668	4.439525	-0.638474
C	-2.611868	2.202123	-1.247069
C	-0.437675	1.287838	-2.019970
C	1.706799	0.539695	-2.300648
C	1.923455	-1.679476	0.901208
C	1.952641	-0.840622	2.119345
C	3.043822	0.264645	-1.659215
C	-0.726921	1.148794	-3.380248
C	1.331048	-3.013835	0.982176
C	1.522980	0.353857	-3.660626
C	0.282919	0.675345	-4.193671
C	2.418842	-1.361457	3.322899
C	1.501810	0.477848	2.075187
C	2.447419	-0.573104	4.461952
C	1.514696	1.255335	3.220648
C	1.992254	0.735052	4.414847
C	1.762237	-3.957481	-1.349926
H	-6.482597	2.502615	-0.094029
H	-5.375231	1.153582	0.125360
H	-5.488922	1.964313	-1.443646
H	-4.446121	2.385950	2.142124
H	-3.774588	4.010332	1.955314
H	-5.514238	3.754231	1.837561
H	-4.502184	4.325393	-1.719169
H	-3.740187	5.116969	-0.331829
H	-5.486706	4.915330	-0.384645
H	-0.970627	1.726623	-0.125922
H	3.602200	-0.470230	-2.249330
H	3.634352	1.182958	-1.624747
H	-1.697032	1.395656	-3.777196
H	2.319180	-0.031886	-4.283075
H	0.095449	0.547456	-5.251695
H	2.755216	-2.387101	3.377114
H	1.140374	0.893456	1.144041
H	2.816462	-0.988575	5.389955
H	1.155224	2.275121	3.179213
H	2.006358	1.347347	5.306954
H	1.262570	-3.197334	-1.944176
H	2.832367	-3.771505	-1.377649
H	1.548101	-4.943013	-1.751666

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	C15	1.328589
O1	C11	1.452280
O2	C20	1.404526
O2	N7	1.350032
O3	C15	1.204128
N4	C15	1.370225
N4	H40	1.008675
N4	C16	1.385095
N5	C17	1.323503
N5	C16	1.325383
N6	C30	1.444398
N6	C22	1.344735
N6	N9	1.326945
N7	C18	1.276262
N8	N10	1.326599
N8	C22	1.312180
N9	N10	1.273421
C11	C13	1.523553
C11	C14	1.524019
C11	C12	1.523972
C12	H32	1.090948
C12	H33	1.087041
C12	H31	1.090750
C13	H34	1.090422
C13	H36	1.089842
C13	H35	1.090605
C14	H37	1.087317
C14	H39	1.090686
C14	H38	1.091116
C16	C21	1.397624
C17	C23	1.384870
C17	C20	1.508217
C18	C22	1.462196
C18	C19	1.479319
C19	C25	1.391817
C19	C26	1.394117
C20	H41	1.095474
C20	H42	1.092343
C21	H43	1.076858
C21	C24	1.380430
C23	H44	1.081746
C23	C24	1.387531
C24	H45	1.082088
C25	C27	1.385554
C25	H46	1.080755
C26	H47	1.081850
C26	C28	1.384461
C27	H48	1.081665
C27	C29	1.385881
C28	C29	1.387396
C28	H49	1.082082
C29	H50	1.082109
C30	H52	1.086524
C30	H53	1.085598
C30	H51	1.086565

Total SCF energy

	Value	Units
Total Energy	-1384.96995240	Eh
Nuclear Repulsion	2874.25887554	Eh
Electronic Energy	-4259.22882794	Eh
One Electron Energy	-7597.73293482	Eh
Two Electron Energy	3338.50410688	Eh
Potential Energy	-2764.27117891	Eh
Kinetic Energy	1379.30122651	Eh
Virial Ratio	2.00410985
Dispersion correction	-0.025825572	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.83756	21.44584	0.60828
y	22.03540	-20.36526	1.67015
z	-1.99211	0.78025	-1.21186
μ [Debye]			5.46811

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.9699524	Eh
Final Single Point Energy	-1384.99577797
Nuclear Repulsion	2874.25887554	Eh
Dispersion correction	-0.025825572	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License