picarbutrazox_E_CONF458_gas

Title:	picarbutrazox_E_CONF458_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401440
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_CONF458_gas
O	-5.313459	2.512084	-2.247909
O	1.326104	-0.960564	0.442575
O	-3.806906	4.130680	-1.761854
N	-3.330543	1.905309	-1.547218
N	-1.576359	0.687753	-0.813914
N	2.488051	-4.858692	1.350449
N	1.681579	-2.236216	0.677288
N	4.392315	-4.107310	1.985967
N	3.230527	-5.890885	1.730417
N	4.355916	-5.428360	2.106529
C	-6.397950	3.397238	-2.629944
C	-6.824880	4.275259	-1.459327
C	-6.018549	4.227530	-3.850809
C	-7.518790	2.429293	-2.987628
C	-4.130644	2.974267	-1.849015
C	-2.038045	1.906699	-1.042182
C	-0.356281	0.533302	-0.317073
C	2.828817	-2.369127	1.222700
C	3.765858	-1.279370	1.572104
C	0.028801	-0.903991	-0.111032
C	-1.284943	3.056249	-0.790398
C	3.223602	-3.745011	1.512048
C	0.472649	1.600790	-0.017011
C	-0.020199	2.874695	-0.269065
C	4.273856	-1.184334	2.863952
C	4.147219	-0.338522	0.618506
C	5.132641	-0.151652	3.202729
C	5.018088	0.683721	0.956663
C	5.506841	0.784055	2.251017
C	1.144639	-5.074893	0.866658
H	-7.738651	4.808354	-1.725301
H	-6.071963	5.014577	-1.198083
H	-7.042983	3.671439	-0.577212
H	-5.666068	3.590470	-4.663452
H	-6.899532	4.760580	-4.210893
H	-5.251059	4.964890	-3.628727
H	-7.797580	1.810608	-2.133859
H	-7.228850	1.770503	-3.806952
H	-8.403065	2.983398	-3.301604
H	-3.720206	0.981665	-1.656869
H	-0.696491	-1.382245	0.555662
H	-0.007660	-1.433599	-1.069288
H	-1.674532	4.040079	-0.989900
H	1.458893	1.455613	0.398203
H	0.592104	3.740574	-0.053837
H	4.003449	-1.919931	3.608532
H	3.777496	-0.410066	-0.395192
H	5.517879	-0.085864	4.211219
H	5.317846	1.402117	0.205366
H	6.184108	1.585566	2.514765
H	1.053360	-4.760340	-0.169398
H	0.943575	-6.138459	0.948936
H	0.428293	-4.516292	1.462991

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	1.331083
O1	C11	1.451058
O2	C20	1.411622
O2	N7	1.344894
O3	C15	1.204033
N4	C16	1.387665
N4	C15	1.368910
N4	H40	1.008454
N5	C17	1.326385
N5	C16	1.323287
N6	C30	1.444144
N6	C22	1.344409
N6	N9	1.327053
N7	C18	1.277221
N8	N10	1.327039
N8	C22	1.312155
N9	N10	1.273534
C11	C13	1.524415
C11	C12	1.524314
C11	C14	1.523528
C12	H31	1.090830
C12	H32	1.087071
C12	H33	1.091006
C13	H34	1.091090
C13	H35	1.090841
C13	H36	1.087226
C14	H39	1.089750
C14	H37	1.090604
C14	H38	1.090578
C16	C21	1.397148
C17	C20	1.502182
C17	C23	1.384447
C18	C22	1.460354
C18	C19	1.479087
C19	C25	1.391390
C19	C26	1.392832
C20	H42	1.095476
C20	H41	1.095106
C21	H43	1.076802
C21	C24	1.379974
C23	H44	1.079887
C23	C24	1.388980
C24	H45	1.082120
C25	C27	1.385176
C25	H46	1.081028
C26	C28	1.384826
C26	H47	1.081387
C27	C29	1.386120
C27	H48	1.081568
C28	C29	1.387191
C28	H49	1.081848
C29	H50	1.081977
C30	H53	1.086646
C30	H51	1.086594
C30	H52	1.085527

Total SCF energy

	Value	Units
Total Energy	-1384.97182909	Eh
Nuclear Repulsion	2688.49857995	Eh
Electronic Energy	-4073.47040904	Eh
One Electron Energy	-7225.86237033	Eh
Two Electron Energy	3152.39196129	Eh
Potential Energy	-2764.25442730	Eh
Kinetic Energy	1379.28259821	Eh
Virial Ratio	2.00412478
Dispersion correction	-0.023969819	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-36.83162	34.73799	-2.09363
y	24.17668	-22.92563	1.25104
z	-14.77764	13.98433	-0.79331
μ [Debye]			6.51898

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.97182909	Eh
Final Single Point Energy	-1384.99579891
Nuclear Repulsion	2688.49857995	Eh
Dispersion correction	-0.023969819	Eh

Report data

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