picarbutrazox_E_CONF232_gas

Title:	picarbutrazox_E_CONF232_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401535
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_CONF232_gas
O	-5.237132	2.397663	-1.151172
O	1.840749	0.402267	1.924467
O	-3.779097	2.161162	-2.867126
N	-3.155519	1.910696	-0.683195
N	-1.225787	1.484149	0.408990
N	1.233388	-3.513639	0.664891
N	1.609731	-0.894358	1.622374
N	3.297404	-3.943291	1.058304
N	1.436859	-4.802446	0.425651
N	2.665483	-5.042037	0.663750
C	-6.404449	2.704294	-1.957857
C	-6.201314	3.994816	-2.742942
C	-6.758216	1.535518	-2.869592
C	-7.498242	2.899360	-0.915027
C	-4.045843	2.161044	-1.692866
C	-1.796368	1.650577	-0.776270
C	0.074899	1.245208	0.478726
C	2.659472	-1.595071	1.434773
C	4.061324	-1.139259	1.535949
C	0.622377	1.113652	1.875765
C	-1.083480	1.562576	-1.973454
C	2.402539	-2.984653	1.064253
C	0.881673	1.153725	-0.645310
C	0.271975	1.311569	-1.880778
C	4.513374	-0.450325	2.658726
C	4.945050	-1.393685	0.490291
C	5.827742	-0.020263	2.729259
C	6.253600	-0.945656	0.555988
C	6.697933	-0.259617	1.676003
C	-0.074943	-2.933656	0.461039
H	-7.143177	4.279746	-3.213597
H	-5.454689	3.893071	-3.526529
H	-5.906062	4.811283	-2.082050
H	-6.856275	0.610786	-2.299057
H	-7.720553	1.729561	-3.344913
H	-6.023206	1.383444	-3.656141
H	-7.256805	3.716279	-0.234121
H	-7.650560	1.995186	-0.324559
H	-8.440907	3.140754	-1.405691
H	-3.496248	1.941725	0.265543
H	0.852904	2.100829	2.282133
H	-0.131228	0.652448	2.519966
H	-1.566213	1.687561	-2.927803
H	1.944040	0.972875	-0.565025
H	0.859639	1.242212	-2.786914
H	3.845331	-0.261956	3.487452
H	4.613137	-1.946976	-0.377655
H	6.172900	0.504173	3.610227
H	6.929412	-1.143334	-0.265053
H	7.723119	0.081840	1.731311
H	-0.512612	-2.625457	1.406341
H	-0.009847	-2.064892	-0.189219
H	-0.692945	-3.696673	-0.001807

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	1.329884
O1	C11	1.451686
O2	C20	1.411691
O2	N7	1.351246
O3	C15	1.204176
N4	H40	1.008545
N4	C16	1.386945
N4	C15	1.369228
N5	C16	1.325934
N5	C17	1.324288
N6	C22	1.343961
N6	N9	1.326522
N6	C30	1.445568
N7	C18	1.275989
N8	C22	1.311414
N8	N10	1.327494
N9	N10	1.274210
C11	C12	1.524162
C11	C14	1.523787
C11	C13	1.523958
C12	H33	1.091133
C12	H31	1.090783
C12	H32	1.087111
C13	H36	1.087210
C13	H35	1.090722
C13	H34	1.090988
C14	H37	1.090542
C14	H39	1.089789
C14	H38	1.090589
C16	C21	1.396139
C17	C23	1.386618
C17	C20	1.506239
C18	C22	1.460903
C18	C19	1.477562
C19	C25	1.392698
C19	C26	1.392517
C20	H41	1.092152
C20	H42	1.093446
C21	H43	1.076770
C21	C24	1.381612
C23	H44	1.080637
C23	C24	1.386733
C24	H45	1.082239
C25	H46	1.080995
C25	C27	1.384735
C26	C28	1.384684
C26	H47	1.081493
C27	H48	1.081791
C27	C29	1.387037
C28	H49	1.081622
C28	C29	1.386548
C29	H50	1.081970
C30	H52	1.087117
C30	H51	1.086341
C30	H53	1.085517

Total SCF energy

	Value	Units
Total Energy	-1384.97257781	Eh
Nuclear Repulsion	2763.81446874	Eh
Electronic Energy	-4148.78704655	Eh
One Electron Energy	-7376.44714816	Eh
Two Electron Energy	3227.66010161	Eh
Potential Energy	-2764.26500216	Eh
Kinetic Energy	1379.29242435	Eh
Virial Ratio	2.00411816
Dispersion correction	-0.025329373	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-33.52752	32.12765	-1.39987
y	21.00955	-18.74595	2.26360
z	-11.53276	11.61206	0.07931
μ [Debye]			6.76798

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.97257781	Eh
Final Single Point Energy	-1384.99790718
Nuclear Repulsion	2763.81446874	Eh
Dispersion correction	-0.025329373	Eh

Report data

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