picarbutrazox_Z_CONF110_water

Title:	picarbutrazox_Z_CONF110_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/400843
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_CONF110_water
O	-5.625675	-0.889011	0.231552
O	1.747629	-1.239596	-1.151184
O	-4.672079	-0.114523	2.131319
N	-3.452651	-1.050058	0.441164
N	-1.276628	-1.572719	0.112233
N	1.948446	1.563882	-2.145856
N	2.785924	-0.898839	-0.357573
N	3.700274	0.839187	-3.142637
N	1.928158	2.030486	-3.381823
N	2.975418	1.594117	-3.964059
C	-7.007408	-0.544854	0.560565
C	-7.473979	-1.293278	1.800898
C	-7.168545	0.961723	0.700569
C	-7.776291	-1.037800	-0.656834
C	-4.606363	-0.634465	1.037873
C	-2.160315	-1.042927	0.950854
C	-0.001826	-1.659583	0.475182
C	3.442021	0.112392	-0.775430
C	4.606773	0.571418	-0.001236
C	0.943934	-2.246868	-0.535256
C	-1.799152	-0.546170	2.203424
C	3.048206	0.820524	-2.005029
C	0.452020	-1.222551	1.710951
C	-0.470824	-0.649838	2.571847
C	4.941512	-0.053343	1.205132
C	5.385650	1.640429	-0.442701
C	6.029668	0.378526	1.940351
C	6.480806	2.066520	0.297199
C	6.807859	1.439151	1.488425
C	0.867402	1.820721	-1.218756
H	-8.552185	-1.166668	1.901713
H	-7.016221	-0.929533	2.718031
H	-7.276590	-2.362512	1.712491
H	-8.230540	1.198067	0.770190
H	-6.687383	1.361906	1.590275
H	-6.773322	1.481504	-0.173329
H	-7.663610	-2.114637	-0.791366
H	-7.445475	-0.538438	-1.568690
H	-8.837507	-0.827648	-0.528661
H	-3.530621	-1.464156	-0.477902
H	1.586407	-3.004881	-0.083161
H	0.385321	-2.703632	-1.350023
H	-2.515588	-0.104019	2.874096
H	1.489156	-1.329940	1.995303
H	-0.159260	-0.286256	3.541986
H	4.347562	-0.878461	1.573491
H	5.153302	2.152601	-1.366458
H	6.272424	-0.114435	2.872428
H	7.076211	2.894383	-0.064115
H	7.660308	1.773467	2.064801
H	0.566299	2.859989	-1.305164
H	0.021267	1.176409	-1.441624
H	1.210223	1.638851	-0.204925

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	1.324366
O1	C11	1.461465
O2	N7	1.350552
O2	C20	1.428247
O3	C15	1.212552
N4	C16	1.389233
N4	H40	1.011058
N4	C15	1.363756
N5	C16	1.328483
N5	C17	1.328306
N6	N9	1.321267
N6	C30	1.447113
N6	C22	1.334873
N7	C18	1.275796
N8	N10	1.330440
N8	C22	1.311371
N9	N10	1.275214
C11	C13	1.521624
C11	C12	1.521924
C11	C14	1.521919
C12	H32	1.087651
C12	H31	1.090285
C12	H33	1.090889
C13	H34	1.090201
C13	H36	1.090904
C13	H35	1.087768
C14	H39	1.089390
C14	H37	1.091043
C14	H38	1.091001
C16	C21	1.395040
C17	C23	1.387119
C17	C20	1.503446
C18	C19	1.471981
C18	C22	1.472567
C19	C25	1.399178
C19	C26	1.394391
C20	H42	1.088360
C20	H41	1.091671
C21	C24	1.382367
C21	H43	1.076373
C23	H44	1.080759
C23	C24	1.385923
C24	H45	1.081866
C25	C27	1.382440
C25	H46	1.081335
C26	C28	1.388658
C26	H47	1.081496
C27	H48	1.081993
C27	C29	1.390951
C28	C29	1.385487
C28	H49	1.081856
C29	H50	1.081964
C30	H51	1.085453
C30	H53	1.085567
C30	H52	1.086624

Solvation input


CPCM Dielectric	-0.04594122Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1384.99641219	Eh
Nuclear Repulsion	2774.54761000	Eh
Electronic Energy	-4159.54402219	Eh
One Electron Energy	-7397.96928174	Eh
Two Electron Energy	3238.42525955	Eh
Potential Energy	-2764.20850070	Eh
Kinetic Energy	1379.21208851	Eh
Virial Ratio	2.00419393
Dispersion correction	-0.025903272	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-36.54533	34.85309	-1.69224
y	-0.40570	0.14749	-0.25821
z	13.57307	-10.81148	2.76159
μ [Debye]			8.25859

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.99641219	Eh
Final Single Point Energy	-1385.02231546
CPCM Dielectric	-0.04594122	Eh
Nuclear Repulsion	2774.54761	Eh
Dispersion correction	-0.025903272	Eh

Report data

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