picarbutrazox_E_CONF165_water

Title:	picarbutrazox_E_CONF165_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401238
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_CONF165_water
O	-4.401513	0.636137	-2.750758
O	2.803978	-0.642171	-0.524262
O	-3.700547	2.540234	-1.745206
N	-2.262525	0.882598	-2.385956
N	-0.074281	0.426046	-2.059278
N	0.003552	-1.410626	2.487376
N	1.864372	-0.920980	0.401711
N	1.632233	-1.728184	3.846332
N	-0.504504	-1.701140	3.674750
N	0.473571	-1.889750	4.470627
C	-5.831976	0.930416	-2.758279
C	-6.365428	1.066413	-1.339143
C	-6.127205	2.160166	-3.604541
C	-6.423395	-0.307091	-3.416896
C	-3.491460	1.457155	-2.248193
C	-1.029475	1.342678	-1.942148
C	1.157692	0.716375	-1.667136
C	2.328001	-1.153576	1.565503
C	3.756943	-1.140298	1.950375
C	2.174577	-0.385194	-1.777222
C	-0.785779	2.617248	-1.433943
C	1.340246	-1.431175	2.599590
C	1.506330	1.955654	-1.149902
C	0.508773	2.909874	-1.040718
C	4.474127	0.052331	1.928499
C	4.384915	-2.321226	2.333682
C	5.811203	0.061665	2.296523
C	5.724797	-2.308664	2.691575
C	6.438085	-1.117762	2.675990
C	-0.868120	-1.119882	1.366792
H	-7.455145	1.071596	-1.370934
H	-6.049026	1.986511	-0.852465
H	-6.059909	0.221153	-0.720951
H	-5.664716	2.080623	-4.589208
H	-7.204674	2.234719	-3.753333
H	-5.797887	3.086450	-3.138498
H	-6.205697	-1.208106	-2.841404
H	-6.040626	-0.443384	-4.429422
H	-7.506177	-0.206551	-3.480659
H	-2.233834	-0.049185	-2.777432
H	1.705932	-1.292266	-2.164137
H	2.991649	-0.106497	-2.443321
H	-1.561158	3.359819	-1.349941
H	2.522299	2.166571	-0.843981
H	0.734859	3.892655	-0.648774
H	3.986524	0.973894	1.636454
H	3.828820	-3.249807	2.348776
H	6.364110	0.991470	2.286154
H	6.209893	-3.229670	2.986311
H	7.481680	-1.108346	2.961421
H	-0.672908	-0.121891	0.984428
H	-0.725427	-1.847387	0.573899
H	-1.890033	-1.174366	1.727340

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	1.460439
O1	C15	1.324703
O2	N7	1.348340
O2	C20	1.425514
O3	C15	1.212342
N4	H40	1.011087
N4	C15	1.363589
N4	C16	1.388903
N5	C17	1.325075
N5	C16	1.329033
N6	C22	1.341553
N6	N9	1.323774
N6	C30	1.449156
N7	C18	1.274152
N8	C22	1.314472
N8	N10	1.326026
N9	N10	1.275000
C11	C13	1.521711
C11	C12	1.522174
C11	C14	1.521505
C12	H32	1.087909
C12	H31	1.090193
C12	H33	1.090856
C13	H34	1.090776
C13	H35	1.090246
C13	H36	1.087956
C14	H38	1.091007
C14	H39	1.089308
C14	H37	1.091060
C16	C21	1.393624
C17	C20	1.503206
C17	C23	1.387405
C18	C22	1.456728
C18	C19	1.479925
C19	C26	1.391353
C19	C25	1.391832
C20	H42	1.090397
C20	H41	1.091838
C21	H43	1.076885
C21	C24	1.384240
C23	C24	1.384766
C23	H44	1.081789
C24	H45	1.081940
C25	C27	1.386831
C25	H46	1.082740
C26	H47	1.082466
C26	C28	1.386913
C27	H48	1.081828
C27	C29	1.388533
C28	H49	1.081869
C28	C29	1.388262
C29	H50	1.081966
C30	H52	1.085497
C30	H53	1.085021
C30	H51	1.086414

Solvation input


CPCM Dielectric	-0.04790567Eh
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	-1384.99624851	Eh
Nuclear Repulsion	2813.00125732	Eh
Electronic Energy	-4197.99750583	Eh
One Electron Energy	-7475.35561213	Eh
Two Electron Energy	3277.35810630	Eh
Potential Energy	-2764.22789604	Eh
Kinetic Energy	1379.23164753	Eh
Virial Ratio	2.00417957
Dispersion correction	-0.026185431	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.81853	27.60586	-0.21266
y	7.12852	-6.61135	0.51717
z	-19.22186	15.91142	-3.31044
μ [Debye]			8.53367

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.99624851	Eh
Final Single Point Energy	-1385.02243394
CPCM Dielectric	-0.04790567	Eh
Nuclear Repulsion	2813.00125732	Eh
Dispersion correction	-0.026185431	Eh

Report data

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