picarbutrazox_E_CONF461_gas

Title:	picarbutrazox_E_CONF461_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401437
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_CONF461_gas
O	-4.344924	0.202890	-1.497024
O	2.300491	-1.305792	-0.840819
O	-3.550930	2.253706	-2.035540
N	-2.189693	0.433916	-1.793628
N	0.017782	0.023227	-2.007439
N	2.716797	1.631761	2.065083
N	2.553704	-0.349297	0.073110
N	3.064623	0.110233	3.534566
N	2.990863	2.229946	3.216673
N	3.193138	1.313870	4.078950
C	-5.745697	0.573936	-1.404368
C	-6.265045	1.080245	-2.745109
C	-6.424446	-0.742948	-1.048371
C	-5.966475	1.591044	-0.290950
C	-3.396046	1.083008	-1.798708
C	-0.934559	0.938369	-2.094061
C	1.271084	0.360888	-2.273719
C	2.543001	-0.749064	1.284736
C	2.336278	-2.130976	1.766028
C	2.294564	-0.732889	-2.133927
C	-0.677595	2.263486	-2.464140
C	2.768875	0.304832	2.271577
C	1.634209	1.640804	-2.654972
C	0.630624	2.595795	-2.750828
C	1.412417	-2.382015	2.776634
C	3.059446	-3.191945	1.226828
C	1.202101	-3.674292	3.227834
C	2.859614	-4.480633	1.692310
C	1.926006	-4.726241	2.688066
C	2.421492	2.417999	0.889897
H	-5.840997	2.043257	-3.018358
H	-7.348280	1.195349	-2.688814
H	-6.052845	0.365667	-3.541721
H	-6.050409	-1.140739	-0.104414
H	-7.498629	-0.591193	-0.945296
H	-6.266087	-1.494473	-1.822562
H	-5.552126	1.233604	0.652836
H	-7.037658	1.735846	-0.144296
H	-5.528015	2.559433	-0.519923
H	-2.183153	-0.548539	-1.563655
H	2.056260	-1.561819	-2.801492
H	3.289998	-0.358157	-2.393465
H	-1.467906	2.992335	-2.528627
H	2.667088	1.886362	-2.860428
H	0.868353	3.609777	-3.044760
H	0.856441	-1.565875	3.217105
H	3.794186	-3.013402	0.454627
H	0.478101	-3.856745	4.010476
H	3.435845	-5.295641	1.275247
H	1.768737	-5.734528	3.047680
H	3.214694	2.325771	0.153617
H	1.491671	2.090652	0.433360
H	2.333110	3.451007	1.210947

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	C11	1.452042
O1	C15	1.328906
O2	N7	1.346947
O2	C20	1.414348
O3	C15	1.204414
N4	H40	1.009033
N4	C16	1.385675
N4	C15	1.369903
N5	C16	1.323609
N5	C17	1.325023
N6	N9	1.326310
N6	C22	1.343909
N6	C30	1.444451
N7	C18	1.275918
N8	N10	1.327257
N8	C22	1.311669
N9	N10	1.274218
C11	C12	1.524355
C11	C13	1.523686
C11	C14	1.524123
C12	H31	1.087140
C12	H32	1.090787
C12	H33	1.090982
C13	H35	1.089735
C13	H34	1.090503
C13	H36	1.090522
C14	H37	1.090954
C14	H38	1.090829
C14	H39	1.087407
C16	C21	1.399616
C17	C23	1.383979
C17	C20	1.504460
C18	C19	1.477856
C18	C22	1.461359
C19	C25	1.392072
C19	C26	1.392610
C20	H41	1.090668
C20	H42	1.094839
C21	C24	1.379875
C21	H43	1.077019
C23	H44	1.081365
C23	C24	1.388661
C24	H45	1.082160
C25	C27	1.384844
C25	H46	1.081299
C26	H47	1.080747
C26	C28	1.384674
C27	C29	1.386357
C27	H48	1.081662
C28	H49	1.081768
C28	C29	1.386895
C29	H50	1.081988
C30	H53	1.085352
C30	H51	1.086178
C30	H52	1.086347

Total SCF energy

	Value	Units
Total Energy	-1384.97006313	Eh
Nuclear Repulsion	2829.86625423	Eh
Electronic Energy	-4214.83631736	Eh
One Electron Energy	-7508.77078818	Eh
Two Electron Energy	3293.93447082	Eh
Potential Energy	-2764.27425932	Eh
Kinetic Energy	1379.30419619	Eh
Virial Ratio	2.00410777
Dispersion correction	-0.025728309	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-33.08089	31.89162	-1.18927
y	0.42441	-0.95849	-0.53408
z	-12.63357	10.40833	-2.22524
μ [Debye]			6.55533

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.97006313	Eh
Final Single Point Energy	-1384.99579144
Nuclear Repulsion	2829.86625423	Eh
Dispersion correction	-0.025728309	Eh

Report data

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