picarbutrazox_E_CONF464_gas

Title:	picarbutrazox_E_CONF464_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401436
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_CONF464_gas
O	-5.182020	2.646766	-2.125733
O	1.336357	-1.030352	0.262695
O	-3.522568	4.185111	-2.021626
N	-3.149453	1.950929	-1.719826
N	-1.382213	0.660409	-1.175223
N	2.613990	-4.914512	1.042947
N	1.697727	-2.300819	0.515680
N	3.998401	-4.140483	2.484069
N	3.251718	-5.940523	1.591921
N	4.070942	-5.464753	2.442772
C	-6.272135	3.574521	-2.359508
C	-7.486457	2.657856	-2.444056
C	-6.429624	4.537840	-1.188490
C	-6.084434	4.314541	-3.678375
C	-3.924585	3.051488	-1.965696
C	-1.790366	1.891123	-1.449181
C	-0.106757	0.443692	-0.891461
C	2.674361	-2.415453	1.331375
C	3.390474	-1.312267	2.008264
C	0.239561	-0.994127	-0.628761
C	-0.926158	2.987273	-1.451147
C	3.086828	-3.789696	1.608185
C	0.838531	1.457243	-0.865520
C	0.400153	2.741569	-1.152427
C	4.781650	-1.261552	1.979226
C	2.687818	-0.314128	2.680575
C	5.456471	-0.222190	2.598252
C	3.366616	0.714998	3.310737
C	4.751989	0.766916	3.266723
C	1.611732	-5.148677	0.030030
H	-8.386022	3.246827	-2.620648
H	-7.628039	2.101319	-1.516885
H	-7.389333	1.941997	-3.261046
H	-7.350745	5.108035	-1.314311
H	-6.506157	3.996856	-0.244115
H	-5.606466	5.244587	-1.118958
H	-6.989497	4.879481	-3.904743
H	-5.920464	3.615686	-4.499828
H	-5.253328	5.014777	-3.646024
H	-3.607265	1.053493	-1.675859
H	-0.630077	-1.503185	-0.204778
H	0.497257	-1.498846	-1.567740
H	-1.276859	3.981595	-1.670815
H	1.872569	1.258634	-0.624925
H	1.101194	3.565909	-1.141320
H	5.343055	-2.037403	1.478149
H	1.608505	-0.342215	2.726912
H	6.537241	-0.193093	2.566320
H	2.809646	1.478221	3.837542
H	5.281013	1.573006	3.757796
H	1.581120	-6.219475	-0.145421
H	0.638306	-4.800122	0.363488
H	1.869067	-4.631241	-0.890186

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	1.330622
O1	C11	1.450424
O2	N7	1.344870
O2	C20	1.413848
O3	C15	1.204096
N4	C15	1.368398
N4	H40	1.008423
N4	C16	1.387063
N5	C17	1.324491
N5	C16	1.325254
N6	C30	1.444076
N6	C22	1.344723
N6	N9	1.326939
N7	C18	1.277620
N8	N10	1.326898
N8	C22	1.311941
N9	N10	1.273355
C11	C14	1.523900
C11	C13	1.524490
C11	C12	1.523811
C12	H32	1.090608
C12	H33	1.090578
C12	H31	1.089628
C13	H36	1.087159
C13	H34	1.090604
C13	H35	1.091039
C14	H39	1.087251
C14	H38	1.090903
C14	H37	1.090660
C16	C21	1.395852
C17	C20	1.502089
C17	C23	1.386192
C18	C22	1.461265
C18	C19	1.479194
C19	C25	1.392403
C19	C26	1.393560
C20	H42	1.096736
C20	H41	1.093239
C21	C24	1.381559
C21	H43	1.076997
C23	H44	1.080077
C23	C24	1.387078
C24	H45	1.082182
C25	C27	1.385226
C25	H46	1.080832
C26	C28	1.384547
C26	H47	1.080672
C27	H48	1.081633
C27	C29	1.386174
C28	C29	1.387044
C28	H49	1.081780
C29	H50	1.082035
C30	H52	1.086390
C30	H51	1.085508
C30	H53	1.086627

Total SCF energy

	Value	Units
Total Energy	-1384.97097826	Eh
Nuclear Repulsion	2693.43215948	Eh
Electronic Energy	-4078.40313775	Eh
One Electron Energy	-7235.79042686	Eh
Two Electron Energy	3157.38728912	Eh
Potential Energy	-2764.26550741	Eh
Kinetic Energy	1379.29452915	Eh
Virial Ratio	2.00411547
Dispersion correction	-0.023830399	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-35.30434	33.52190	-1.78244
y	25.04735	-23.74809	1.29926
z	-14.60414	13.27009	-1.33406
μ [Debye]			6.55217

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.97097826	Eh
Final Single Point Energy	-1384.99480866
Nuclear Repulsion	2693.43215948	Eh
Dispersion correction	-0.023830399	Eh

Report data

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