picarbutrazox_E_CONF233_water

Title:	picarbutrazox_E_CONF233_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401216
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_CONF233_water
O	-5.294229	2.438469	-1.191295
O	1.780959	0.295152	1.853689
O	-3.842672	2.214076	-2.911490
N	-3.244824	1.823202	-0.739552
N	-1.320145	1.347283	0.348279
N	1.487788	-3.745799	0.802636
N	1.625421	-1.024854	1.619942
N	3.566800	-3.957492	1.281832
N	1.810032	-5.020994	0.665855
N	3.048787	-5.132253	0.951265
C	-6.444938	2.890133	-1.969572
C	-6.146176	4.214613	-2.657110
C	-6.892060	1.817836	-2.952377
C	-7.512112	3.090970	-0.903389
C	-4.115567	2.168298	-1.731010
C	-1.894062	1.514428	-0.836601
C	-0.025498	1.062299	0.414557
C	2.720979	-1.660179	1.468243
C	4.082536	-1.089076	1.546025
C	0.523474	0.944400	1.809913
C	-1.191775	1.376421	-2.033909
C	2.588098	-3.084921	1.190514
C	0.768365	0.925998	-0.713315
C	0.155389	1.080494	-1.947614
C	4.519945	-0.447577	2.702065
C	4.932281	-1.186547	0.446998
C	5.797523	0.089209	2.755360
C	6.205053	-0.638827	0.500986
C	6.639877	-0.001835	1.655395
C	0.138692	-3.293110	0.529306
H	-7.077313	4.625912	-3.048159
H	-5.457123	4.116976	-3.493155
H	-5.738258	4.939787	-1.951147
H	-7.031236	0.858628	-2.451586
H	-7.854021	2.108524	-3.375641
H	-6.199388	1.681843	-3.780201
H	-7.209335	3.841733	-0.172011
H	-7.729919	2.161441	-0.375407
H	-8.435167	3.433090	-1.369953
H	-3.593250	1.853793	0.209299
H	0.701785	1.939178	2.222860
H	-0.196392	0.440026	2.458901
H	-1.663338	1.491123	-2.994585
H	1.825392	0.711494	-0.647768
H	0.732805	0.971899	-2.856136
H	3.873773	-0.379576	3.567337
H	4.597828	-1.683661	-0.454768
H	6.134891	0.580272	3.658338
H	6.857562	-0.712737	-0.358671
H	7.635063	0.420724	1.698893
H	0.158059	-2.456801	-0.163472
H	-0.399374	-4.120974	0.079560
H	-0.357469	-2.992185	1.446775

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	1.324209
O1	C11	1.460769
O2	C20	1.415877
O2	N7	1.349535
O3	C15	1.212477
N4	H40	1.011264
N4	C16	1.388999
N4	C15	1.363918
N5	C17	1.327298
N5	C16	1.327124
N6	C30	1.449033
N6	C22	1.340855
N6	N9	1.322374
N7	C18	1.275499
N8	N10	1.325774
N8	C22	1.314373
N9	N10	1.276069
C11	C12	1.521911
C11	C14	1.521822
C11	C13	1.521724
C12	H33	1.091173
C12	H31	1.090460
C12	H32	1.087795
C13	H35	1.090422
C13	H36	1.087925
C13	H34	1.090982
C14	H37	1.090978
C14	H39	1.089385
C14	H38	1.090976
C16	C21	1.394919
C17	C20	1.504091
C17	C23	1.385962
C18	C22	1.457628
C18	C19	1.478528
C19	C25	1.392579
C19	C26	1.392633
C20	H41	1.091743
C20	H42	1.092605
C21	H43	1.076302
C21	C24	1.381981
C23	H44	1.080562
C23	C24	1.386760
C24	H45	1.081949
C25	H46	1.082062
C25	C27	1.386789
C26	C28	1.386672
C26	H47	1.082665
C27	H48	1.081818
C27	C29	1.388442
C28	H49	1.081777
C28	C29	1.388341
C29	H50	1.082055
C30	H51	1.086153
C30	H53	1.085579
C30	H52	1.084963

Solvation input


CPCM Dielectric	-0.04719430Eh
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	-1384.99845774	Eh
Nuclear Repulsion	2747.98621119	Eh
Electronic Energy	-4132.98466893	Eh
One Electron Energy	-7345.15493336	Eh
Two Electron Energy	3212.17026443	Eh
Potential Energy	-2764.21906081	Eh
Kinetic Energy	1379.22060307	Eh
Virial Ratio	2.00418922
Dispersion correction	-0.025110409	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-34.32402	32.18831	-2.13571
y	22.31740	-19.51492	2.80248
z	-12.04639	12.14562	0.09922
μ [Debye]			8.95962

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.99845774	Eh
Final Single Point Energy	-1385.02356815
CPCM Dielectric	-0.0471943	Eh
Nuclear Repulsion	2747.98621119	Eh
Dispersion correction	-0.025110409	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License