picarbutrazox_Z_CONF250_water

Title:	picarbutrazox_Z_CONF250_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/400812
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_CONF250_water
O	-5.437477	0.213690	1.737441
O	1.936122	-1.876223	0.044115
O	-5.154825	0.572788	-0.480178
N	-3.604815	-0.515853	0.797690
N	-1.529277	-1.346052	0.477030
N	4.346914	-1.542558	-1.740380
N	2.072671	-0.546884	0.266957
N	5.330980	-1.416169	0.157620
N	5.429812	-2.298473	-1.799435
N	6.009495	-2.210452	-0.667130
C	-6.727494	0.883468	1.882078
C	-7.035279	0.698943	3.361036
C	-6.606543	2.366138	1.560496
C	-7.793331	0.197397	1.040040
C	-4.781935	0.138922	0.588645
C	-2.582998	-0.782469	-0.104086
C	-0.471838	-1.663686	-0.256282
C	3.229105	-0.101444	-0.034335
C	3.493354	1.339338	0.106021
C	0.661418	-2.318522	0.483808
C	-2.622857	-0.500219	-1.468241
C	4.288448	-1.002765	-0.521654
C	-0.412617	-1.433640	-1.622781
C	-1.511495	-0.839046	-2.220206
C	4.793324	1.840236	0.045788
C	2.432686	2.231274	0.294861
C	5.029290	3.200933	0.185895
C	2.673526	3.586171	0.430768
C	3.973263	4.077499	0.379359
C	3.416486	-1.452145	-2.844925
H	-7.106894	-0.356965	3.626185
H	-7.989656	1.167785	3.597891
H	-6.271859	1.161442	3.988489
H	-5.787592	2.823681	2.117711
H	-6.459415	2.562137	0.500374
H	-7.527308	2.867879	1.859961
H	-8.771435	0.586905	1.324388
H	-7.803729	-0.878754	1.218986
H	-7.671550	0.372389	-0.026830
H	-3.399280	-0.802147	1.745438
H	0.547889	-2.160269	1.558339
H	0.666277	-3.394390	0.300469
H	-3.476572	-0.038641	-1.934399
H	0.456000	-1.710816	-2.204192
H	-1.509523	-0.637950	-3.283309
H	5.635817	1.178375	-0.101715
H	1.415186	1.866562	0.323072
H	6.044278	3.572509	0.141511
H	1.842314	4.264489	0.570347
H	4.158240	5.138335	0.484535
H	2.776014	-2.329930	-2.869236
H	2.810754	-0.558672	-2.729869
H	3.974540	-1.381469	-3.773442

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	1.460707
O1	C15	1.324786
O2	N7	1.354786
O2	C20	1.419094
O3	C15	1.212299
N4	C16	1.388666
N4	H40	1.011155
N4	C15	1.363100
N5	C16	1.328777
N5	C17	1.325449
N6	N9	1.321954
N6	C30	1.447028
N6	C22	1.334199
N7	C18	1.275356
N8	N10	1.330970
N8	C22	1.311178
N9	N10	1.275106
C11	C14	1.521752
C11	C12	1.521873
C11	C13	1.521957
C12	H32	1.089380
C12	H33	1.091060
C12	H31	1.091043
C13	H36	1.090519
C13	H35	1.088081
C13	H34	1.091107
C14	H37	1.090531
C14	H39	1.087963
C14	H38	1.090977
C16	C21	1.393619
C17	C23	1.386992
C17	C20	1.503600
C18	C19	1.471523
C18	C22	1.473793
C19	C26	1.398652
C19	C25	1.394435
C20	H41	1.092039
C20	H42	1.091388
C21	H43	1.076655
C21	C24	1.383973
C23	H44	1.081370
C23	C24	1.384916
C24	H45	1.081957
C25	C27	1.388094
C25	H46	1.081486
C26	C28	1.382831
C26	H47	1.081257
C27	H48	1.081776
C27	C29	1.385998
C28	C29	1.390454
C28	H49	1.081902
C29	H50	1.081966
C30	H53	1.085616
C30	H52	1.085561
C30	H51	1.086877

Solvation input


CPCM Dielectric	-0.04935194Eh
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	-1384.99769125	Eh
Nuclear Repulsion	2761.63511097	Eh
Electronic Energy	-4146.63280222	Eh
One Electron Energy	-7372.41033158	Eh
Two Electron Energy	3225.77752936	Eh
Potential Energy	-2764.21234724	Eh
Kinetic Energy	1379.21465599	Eh
Virial Ratio	2.00419299
Dispersion correction	-0.025370997	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-40.36066	37.65820	-2.70246
y	13.29944	-11.99194	1.30750
z	5.63858	-6.55609	-0.91751
μ [Debye]			7.97925

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.99769125	Eh
Final Single Point Energy	-1385.02306225
CPCM Dielectric	-0.04935194	Eh
Nuclear Repulsion	2761.63511097	Eh
Dispersion correction	-0.025370997	Eh

Report data

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