picarbutrazox_E_CONF180_gas

Title:	picarbutrazox_E_CONF180_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401554
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_CONF180_gas
O	-4.410903	0.813604	-2.403503
O	2.825013	-0.593166	-0.591110
O	-3.555074	2.842827	-1.875374
N	-2.245640	0.989276	-2.142380
N	-0.044526	0.518253	-1.972816
N	0.025007	-2.239223	1.998627
N	1.896221	-1.108627	0.238285
N	1.489616	-2.249363	3.564080
N	-0.539270	-2.749616	3.085610
N	0.342605	-2.750452	4.004570
C	-5.802544	1.222761	-2.474728
C	-6.288313	1.740994	-1.125993
C	-6.010757	2.247072	-3.583983
C	-6.522357	-0.074346	-2.823198
C	-3.434354	1.669804	-2.118475
C	-0.970854	1.463583	-1.870943
C	1.222276	0.820074	-1.731387
C	2.300294	-1.338158	1.425602
C	3.644816	-1.056404	1.973514
C	2.218263	-0.303144	-1.840540
C	-0.669052	2.779196	-1.516336
C	1.296198	-1.928837	2.306801
C	1.628782	2.095085	-1.367274
C	0.656840	3.077093	-1.263647
C	4.184144	0.224704	1.891653
C	4.377823	-2.069020	2.584954
C	5.439596	0.486658	2.414134
C	5.640917	-1.807750	3.090238
C	6.173175	-0.530176	3.008200
C	-0.739763	-2.111125	0.779428
H	-7.367838	1.890352	-1.167275
H	-5.830753	2.689253	-0.855474
H	-6.088395	1.017908	-0.333997
H	-5.619486	1.879704	-4.533924
H	-7.079341	2.421483	-3.715652
H	-5.542656	3.202706	-3.360342
H	-6.373637	-0.831807	-2.052805
H	-6.173689	-0.479786	-3.773741
H	-7.593321	0.107123	-2.909908
H	-2.269121	0.009864	-2.381684
H	1.727337	-1.189060	-2.249759
H	3.049217	-0.028268	-2.491968
H	-1.435774	3.531784	-1.440601
H	2.671190	2.311536	-1.176355
H	0.928945	4.087013	-0.986182
H	3.615699	1.024813	1.436399
H	3.960645	-3.062472	2.673450
H	5.845480	1.488025	2.358625
H	6.204370	-2.603010	3.559811
H	7.155513	-0.325024	3.412929
H	-1.743279	-2.462576	0.998184
H	-0.768469	-1.077858	0.445856
H	-0.301610	-2.711848	-0.013190

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	1.452290
O1	C15	1.329649
O2	N7	1.347683
O2	C20	1.418920
O3	C15	1.204016
N4	H40	1.008497
N4	C16	1.386984
N4	C15	1.369938
N5	C17	1.324451
N5	C16	1.327445
N6	C22	1.344335
N6	C30	1.444897
N6	N9	1.326816
N7	C18	1.275022
N8	C22	1.311830
N8	N10	1.326935
N9	N10	1.273653
C11	C13	1.524143
C11	C12	1.524343
C11	C14	1.523827
C12	H32	1.087077
C12	H31	1.090590
C12	H33	1.090907
C13	H36	1.087368
C13	H35	1.090701
C13	H34	1.091073
C14	H37	1.090582
C14	H39	1.089685
C14	H38	1.090634
C16	C21	1.395589
C17	C20	1.505165
C17	C23	1.386895
C18	C22	1.460692
C18	C19	1.478963
C19	C26	1.391600
C19	C25	1.392413
C20	H42	1.091054
C20	H41	1.092390
C21	H43	1.077027
C21	C24	1.382239
C23	C24	1.385550
C23	H44	1.081626
C24	H45	1.082112
C25	C27	1.384834
C25	H46	1.081924
C26	C28	1.385273
C26	H47	1.081118
C27	C29	1.387445
C27	H48	1.081924
C28	C29	1.386443
C28	H49	1.081858
C29	H50	1.082072
C30	H53	1.086779
C30	H52	1.086156
C30	H51	1.085549

Total SCF energy

	Value	Units
Total Energy	-1384.97065226	Eh
Nuclear Repulsion	2809.64855605	Eh
Electronic Energy	-4194.61920831	Eh
One Electron Energy	-7468.23391310	Eh
Two Electron Energy	3273.61470479	Eh
Potential Energy	-2764.26595407	Eh
Kinetic Energy	1379.29530182	Eh
Virial Ratio	2.00411467
Dispersion correction	-0.025643849	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.39330	27.21428	-0.17902
y	9.94290	-9.18850	0.75440
z	-17.40098	15.13324	-2.26774
μ [Debye]			6.09174

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.97065226	Eh
Final Single Point Energy	-1384.99629611
Nuclear Repulsion	2809.64855605	Eh
Dispersion correction	-0.025643849	Eh

Report data

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