picarbutrazox_Z_CONF231_gas

Title:	picarbutrazox_Z_CONF231_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401056
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_CONF231_gas
O	-6.082453	0.518643	0.654011
O	1.528259	0.069269	-1.796662
O	-5.031809	-1.040258	1.913419
N	-3.954358	0.148380	0.286676
N	-1.872427	0.165256	-0.590212
N	4.115583	-1.196168	-2.447585
N	2.227211	0.853645	-0.938078
N	3.956031	-2.036123	-0.485769
N	4.445307	-2.478386	-2.531744
N	4.345996	-2.964260	-1.360247
C	-7.394891	0.357003	1.251256
C	-7.928287	-1.053955	1.027666
C	-7.371405	0.724013	2.730788
C	-8.246374	1.360147	0.482785
C	-5.036810	-0.207351	1.043899
C	-2.664489	-0.364213	0.329105
C	-0.611702	-0.236388	-0.674535
C	3.374808	0.376361	-0.653587
C	4.279213	1.161383	0.201993
C	0.159769	0.414304	-1.792400
C	-2.223506	-1.331065	1.235362
C	3.807221	-0.933434	-1.173966
C	-0.070219	-1.195322	0.164770
C	-0.907348	-1.733796	1.132263
C	4.027379	2.516118	0.431651
C	5.397651	0.572903	0.788862
C	4.876721	3.260132	1.228349
C	6.245659	1.324673	1.587956
C	5.991176	2.667754	1.808885
C	4.071107	-0.349212	-3.612511
H	-8.972737	-1.096702	1.339111
H	-7.380244	-1.800720	1.596332
H	-7.890262	-1.323070	-0.028909
H	-8.393204	0.745257	3.111903
H	-6.807621	0.010708	3.326616
H	-6.945875	1.717260	2.880027
H	-7.875819	2.377463	0.612412
H	-9.273908	1.330193	0.844588
H	-8.260634	1.134318	-0.583959
H	-4.087474	0.848725	-0.426476
H	-0.233892	0.070700	-2.751405
H	0.037114	1.499653	-1.748666
H	-2.879660	-1.747499	1.980519
H	0.955569	-1.524090	0.081101
H	-0.527178	-2.482709	1.814412
H	3.164462	2.983219	-0.022443
H	5.601548	-0.479315	0.646404
H	4.672027	4.309398	1.394326
H	7.107215	0.852589	2.040506
H	6.657219	3.252930	2.428915
H	4.172836	0.689031	-3.308356
H	4.893976	-0.611749	-4.270449
H	3.127861	-0.475322	-4.138756

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	1.450973
O1	C15	1.331334
O2	C20	1.411323
O2	N7	1.356815
O3	C15	1.204086
N4	H40	1.008359
N4	C16	1.388637
N4	C15	1.368077
N5	C16	1.323950
N5	C17	1.325842
N6	N9	1.326606
N6	C30	1.440960
N6	C22	1.336496
N7	C18	1.275035
N8	N10	1.333500
N8	C22	1.308313
N9	N10	1.272140
C11	C13	1.524553
C11	C14	1.523768
C11	C12	1.524895
C12	H33	1.090972
C12	H31	1.090734
C12	H32	1.086918
C13	H36	1.090820
C13	H34	1.090767
C13	H35	1.087045
C14	H37	1.090434
C14	H39	1.090479
C14	H38	1.089782
C16	C21	1.396628
C17	C23	1.384627
C17	C20	1.506051
C18	C22	1.474225
C18	C19	1.471810
C19	C26	1.393423
C19	C25	1.396950
C20	H42	1.093133
C20	H41	1.092119
C21	H43	1.076668
C21	C24	1.380251
C23	H44	1.080430
C23	C24	1.388086
C24	H45	1.082001
C25	C27	1.381907
C25	H46	1.081208
C26	C28	1.386660
C26	H47	1.081217
C27	H48	1.081854
C27	C29	1.389224
C28	H49	1.081639
C28	C29	1.384716
C29	H50	1.081888
C30	H53	1.087451
C30	H52	1.085782
C30	H51	1.086650

Total SCF energy

	Value	Units
Total Energy	-1384.97263230	Eh
Nuclear Repulsion	2732.81007965	Eh
Electronic Energy	-4117.78271196	Eh
One Electron Energy	-7314.70343738	Eh
Two Electron Energy	3196.92072542	Eh
Potential Energy	-2764.25976214	Eh
Kinetic Energy	1379.28712984	Eh
Virial Ratio	2.00412206
Dispersion correction	-0.024782996	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-36.27282	35.66460	-0.60823
y	10.33694	-8.22774	2.10920
z	6.53485	-7.32637	-0.79152
μ [Debye]			5.93125

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.9726323	Eh
Final Single Point Energy	-1384.9974153
Nuclear Repulsion	2732.81007965	Eh
Dispersion correction	-0.024782996	Eh

Report data

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