picarbutrazox_Z_CONF375_gas

Title:	picarbutrazox_Z_CONF375_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401041
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_Z_CONF375_gas
O	-5.991748	0.618324	-0.088802
O	1.674440	-0.993446	-1.580886
O	-5.109116	-0.274232	1.796013
N	-3.901254	-0.024445	-0.128638
N	-1.798528	-0.495563	-0.802050
N	5.063444	-1.598416	-0.840524
N	2.150628	0.199404	-1.163694
N	3.533755	-2.080853	0.576295
N	5.361062	-2.780004	-0.314589
N	4.444533	-3.051692	0.525763
C	-7.325278	0.839146	0.433778
C	-8.054999	1.467181	-0.747545
C	-7.987464	-0.481029	0.810868
C	-7.301283	1.815039	1.604409
C	-5.022635	0.073854	0.646334
C	-2.651071	-0.526101	0.210820
C	-0.563778	-0.944532	-0.626932
C	3.277894	0.115352	-0.577206
C	3.964705	1.354016	-0.178494
C	0.294235	-0.902546	-1.864407
C	-2.303081	-1.006773	1.473932
C	3.924153	-1.174781	-0.283035
C	-0.109017	-1.449508	0.580885
C	-1.010799	-1.468125	1.635281
C	3.666710	2.566231	-0.802296
C	4.925500	1.330014	0.831277
C	4.318365	3.725168	-0.421556
C	5.577052	2.494154	1.208501
C	5.278007	3.693508	0.581987
C	5.899719	-0.971196	-1.834624
H	-8.066212	0.798561	-1.609005
H	-7.587536	2.405211	-1.048894
H	-9.088554	1.680760	-0.476168
H	-9.039038	-0.303869	1.041327
H	-7.948794	-1.187972	-0.019426
H	-7.528350	-0.942078	1.682145
H	-8.324833	2.089412	1.864074
H	-6.773681	2.732112	1.337212
H	-6.834385	1.390707	2.489745
H	-3.961806	0.292336	-1.084207
H	0.074450	-1.765751	-2.496852
H	0.072640	0.002237	-2.436637
H	-3.008638	-1.017571	2.287468
H	0.901104	-1.815602	0.706504
H	-0.701156	-1.849496	2.599483
H	2.925260	2.591531	-1.589160
H	5.152162	0.405546	1.348421
H	4.081377	4.658863	-0.914055
H	6.314929	2.461977	1.998880
H	5.788880	4.601305	0.873928
H	6.650050	-1.692659	-2.142286
H	5.304154	-0.680533	-2.697317
H	6.388876	-0.089432	-1.423826

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	1.449191
O1	C15	1.332686
O2	C20	1.411954
O2	N7	1.350443
O3	C15	1.204327
N4	H40	1.008528
N4	C15	1.366653
N4	C16	1.389190
N5	C17	1.325461
N5	C16	1.324261
N6	N9	1.327153
N6	C22	1.337253
N6	C30	1.442566
N7	C18	1.273484
N8	N10	1.332141
N8	C22	1.308367
N9	N10	1.272804
C11	C14	1.524244
C11	C12	1.523957
C11	C13	1.524319
C12	H32	1.090520
C12	H33	1.089724
C12	H31	1.090547
C13	H34	1.091011
C13	H35	1.091170
C13	H36	1.087417
C14	H39	1.087139
C14	H37	1.091037
C14	H38	1.091229
C16	C21	1.395562
C17	C23	1.385868
C17	C20	1.506417
C18	C19	1.471383
C18	C22	1.472627
C19	C25	1.395491
C19	C26	1.394038
C20	H42	1.093245
C20	H41	1.092435
C21	C24	1.381619
C21	H43	1.076925
C23	C24	1.387555
C23	H44	1.081734
C24	H45	1.082131
C25	H46	1.081454
C25	C27	1.383023
C26	C28	1.386377
C26	H47	1.083261
C27	C29	1.388889
C27	H48	1.081899
C28	C29	1.385784
C28	H49	1.081756
C29	H50	1.081812
C30	H53	1.088824
C30	H52	1.087852
C30	H51	1.085431

Total SCF energy

	Value	Units
Total Energy	-1384.97132994	Eh
Nuclear Repulsion	2737.10060571	Eh
Electronic Energy	-4122.07193565	Eh
One Electron Energy	-7323.54528994	Eh
Two Electron Energy	3201.47335429	Eh
Potential Energy	-2764.25764707	Eh
Kinetic Energy	1379.28631713	Eh
Virial Ratio	2.00412171
Dispersion correction	-0.025088899	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-33.47620	33.79549	0.31929
y	14.13345	-12.21347	1.91998
z	0.02803	-1.38650	-1.35847
μ [Debye]			6.03307

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.97132994	Eh
Final Single Point Energy	-1384.99641884
Nuclear Repulsion	2737.10060571	Eh
Dispersion correction	-0.025088899	Eh

Report data

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