picarbutrazox_E_CONF191_gas

Title:	picarbutrazox_E_CONF191_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401551
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_CONF191_gas
O	-5.922105	0.644329	0.346275
O	1.615897	-0.927262	-1.688939
O	-4.932473	-0.349495	2.123558
N	-3.863583	-0.065967	0.123934
N	-1.809709	-0.517269	-0.697283
N	4.486749	-1.559458	-2.007979
N	2.041599	0.211668	-1.088174
N	4.442762	-1.897862	0.105321
N	5.155985	-2.678019	-1.767047
N	5.120997	-2.867416	-0.508767
C	-7.186876	0.933570	0.994603
C	-7.892870	-0.351106	1.412436
C	-6.993172	1.882052	2.172248
C	-7.981795	1.629654	-0.103580
C	-4.921247	0.041177	0.984782
C	-2.604094	-0.600200	0.360079
C	-0.572999	-0.985015	-0.620392
C	3.243654	0.141657	-0.671095
C	3.834174	1.318571	-0.013879
C	0.219570	-0.867783	-1.895507
C	-2.189777	-1.158430	1.570639
C	4.041881	-1.085963	-0.838726
C	-0.058744	-1.566429	0.527154
C	-0.896649	-1.641320	1.630091
C	5.140199	1.285837	0.468760
C	3.089553	2.492819	0.129511
C	5.692882	2.402564	1.078057
C	3.644754	3.601339	0.738037
C	4.949862	3.562423	1.214451
C	4.295607	-1.067729	-3.349272
H	-7.381497	-0.860677	2.225332
H	-7.982181	-1.038706	0.570224
H	-8.902338	-0.112942	1.749843
H	-7.968820	2.209919	2.533219
H	-6.470442	1.414241	3.002733
H	-6.440477	2.772754	1.869400
H	-8.969708	1.901177	0.267663
H	-8.116086	0.980551	-0.969517
H	-7.485717	2.542932	-0.433956
H	-3.976046	0.303234	-0.807717
H	-0.004399	-1.710586	-2.553353
H	-0.060545	0.051558	-2.416175
H	-2.846736	-1.209222	2.422429
H	0.952706	-1.944753	0.570697
H	-0.536821	-2.081509	2.550813
H	5.731772	0.383967	0.392714
H	2.073110	2.528935	-0.237088
H	6.707205	2.358118	1.451254
H	3.056115	4.503031	0.843628
H	5.381010	4.432746	1.691135
H	5.180396	-1.299098	-3.934942
H	3.423591	-1.531372	-3.805399
H	4.154379	0.009847	-3.324352

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	1.331616
O1	C11	1.450391
O2	C20	1.412776
O2	N7	1.356209
O3	C15	1.203977
N4	C15	1.367915
N4	C16	1.388338
N4	H40	1.008430
N5	C16	1.325119
N5	C17	1.324443
N6	C30	1.441319
N6	N9	1.325558
N6	C22	1.337631
N7	C18	1.274281
N8	N10	1.333095
N8	C22	1.308094
N9	N10	1.272935
C11	C13	1.524463
C11	C14	1.523954
C11	C12	1.524272
C12	H32	1.090913
C12	H31	1.087182
C12	H33	1.090684
C13	H36	1.091118
C13	H35	1.087106
C13	H34	1.090727
C14	H39	1.090559
C14	H37	1.089733
C14	H38	1.090512
C16	C21	1.395971
C17	C23	1.385411
C17	C20	1.505931
C18	C19	1.471657
C18	C22	1.473878
C19	C25	1.392736
C19	C26	1.397812
C20	H41	1.092355
C20	H42	1.093045
C21	H43	1.076904
C21	C24	1.381629
C23	H44	1.080766
C23	C24	1.387142
C24	H45	1.082114
C25	H46	1.081254
C25	C27	1.387004
C26	C28	1.381075
C26	H47	1.081136
C27	H48	1.081713
C27	C29	1.384180
C28	H49	1.081986
C28	C29	1.389889
C29	H50	1.081933
C30	H51	1.085998
C30	H52	1.087855
C30	H53	1.087077

Total SCF energy

	Value	Units
Total Energy	-1384.97236913	Eh
Nuclear Repulsion	2742.85970157	Eh
Electronic Energy	-4127.83207070	Eh
One Electron Energy	-7334.75336555	Eh
Two Electron Energy	3206.92129485	Eh
Potential Energy	-2764.25942119	Eh
Kinetic Energy	1379.28705207	Eh
Virial Ratio	2.00412192
Dispersion correction	-0.024786392	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-37.59342	36.47863	-1.11479
y	14.00963	-12.22189	1.78774
z	3.20520	-4.52161	-1.31641
μ [Debye]			6.31456

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.97236913	Eh
Final Single Point Energy	-1384.99715552
Nuclear Repulsion	2742.85970157	Eh
Dispersion correction	-0.024786392	Eh

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