picarbutrazox_E_CONF187_gas

Title:	picarbutrazox_E_CONF187_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401552
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_CONF187_gas
O	-5.168050	2.317249	-1.254500
O	2.035711	0.641229	1.666130
O	-3.827055	1.793963	-3.002316
N	-3.069451	1.847111	-0.847537
N	-1.072121	1.584969	0.171933
N	1.047354	-3.351150	1.088462
N	1.685447	-0.661273	1.585516
N	3.068504	-3.910010	1.537061
N	1.122558	-4.675268	1.061826
N	2.327691	-4.991172	1.328965
C	-6.361762	2.595526	-2.032160
C	-6.130979	3.767305	-2.979113
C	-6.829886	1.350545	-2.776494
C	-7.380913	2.981980	-0.967278
C	-4.017989	1.971689	-1.826870
C	-1.720878	1.553831	-0.984618
C	0.229012	1.341656	0.195261
C	2.663163	-1.479177	1.525865
C	4.102125	-1.147092	1.570962
C	0.874912	1.438200	1.552206
C	-1.091711	1.247230	-2.192413
C	2.269859	-2.879848	1.389717
C	0.957536	1.047556	-0.947406
C	0.266875	0.997486	-2.148424
C	4.609883	-0.305094	2.557801
C	4.967252	-1.673723	0.615496
C	5.958542	0.006638	2.582640
C	6.312782	-1.346141	0.633408
C	6.811699	-0.505500	1.616479
C	-0.206199	-2.689620	0.806036
H	-5.746227	4.635134	-2.441421
H	-7.080989	4.056216	-3.430016
H	-5.442122	3.522070	-3.783646
H	-7.804381	1.545608	-3.225513
H	-6.147692	1.062253	-3.572198
H	-6.946491	0.507624	-2.093862
H	-7.549178	2.166706	-0.262705
H	-8.335428	3.221511	-1.435305
H	-7.055432	3.858074	-0.405230
H	-3.345577	2.041794	0.102696
H	1.215781	2.459428	1.736678
H	0.141405	1.182724	2.321746
H	-1.638403	1.211468	-3.119456
H	2.021992	0.865791	-0.904812
H	0.791858	0.763770	-3.065490
H	3.957663	0.096203	3.320599
H	4.592426	-2.345937	-0.144041
H	6.343582	0.652665	3.360225
H	6.973597	-1.757493	-0.117692
H	7.864229	-0.255362	1.634461
H	-0.585460	-2.186910	1.691296
H	-0.080224	-1.951474	0.017917
H	-0.906001	-3.455650	0.487027

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	1.330285
O1	C11	1.451600
O2	C20	1.412656
O2	N7	1.351183
O3	C15	1.204041
N4	H40	1.008509
N4	C15	1.369064
N4	C16	1.386886
N5	C16	1.326448
N5	C17	1.323893
N6	N9	1.326519
N6	C22	1.344395
N6	C30	1.445262
N7	C18	1.276109
N8	N10	1.327034
N8	C22	1.311784
N9	N10	1.274168
C11	C12	1.524154
C11	C14	1.523807
C11	C13	1.524189
C12	H31	1.090997
C12	H32	1.090551
C12	H33	1.087169
C13	H36	1.090917
C13	H34	1.090554
C13	H35	1.087035
C14	H38	1.089735
C14	H39	1.090585
C14	H37	1.090600
C16	C21	1.395931
C17	C20	1.505924
C17	C23	1.386697
C18	C22	1.461199
C18	C19	1.477473
C19	C25	1.393065
C19	C26	1.392372
C20	H42	1.093386
C20	H41	1.092304
C21	H43	1.076829
C21	C24	1.382050
C23	H44	1.080703
C23	C24	1.386349
C24	H45	1.082239
C25	H46	1.080875
C25	C27	1.384440
C26	C28	1.384948
C26	H47	1.081324
C27	H48	1.081779
C27	C29	1.386950
C28	H49	1.081683
C28	C29	1.386371
C29	H50	1.081994
C30	H51	1.086389
C30	H52	1.087134
C30	H53	1.085491

Total SCF energy

	Value	Units
Total Energy	-1384.97247027	Eh
Nuclear Repulsion	2767.41329125	Eh
Electronic Energy	-4152.38576152	Eh
One Electron Energy	-7383.65688935	Eh
Two Electron Energy	3231.27112783	Eh
Potential Energy	-2764.26822539	Eh
Kinetic Energy	1379.29575512	Eh
Virial Ratio	2.00411566
Dispersion correction	-0.025393302	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-32.72183	31.53153	-1.19030
y	20.57801	-18.20593	2.37208
z	-12.84887	12.61075	-0.23812
μ [Debye]			6.77297

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.97247027	Eh
Final Single Point Energy	-1384.99786357
Nuclear Repulsion	2767.41329125	Eh
Dispersion correction	-0.025393302	Eh

Report data

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