picarbutrazox_E_CONF172_water

Title:	picarbutrazox_E_CONF172_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401236
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_CONF172_water
O	-4.883395	2.194969	-1.546587
O	2.331258	0.930415	1.263057
O	-3.670964	1.261455	-3.214065
N	-2.737202	1.914624	-1.234016
N	-0.672521	1.859698	-0.317233
N	0.575274	-2.847037	1.345465
N	1.721843	-0.269664	1.327672
N	2.461725	-3.680103	1.935383
N	0.422484	-4.155015	1.475295
N	1.549295	-4.636492	1.827723
C	-6.178521	2.172746	-2.222766
C	-6.144341	3.017796	-3.488089
C	-6.619524	0.742380	-2.495549
C	-7.105269	2.813323	-1.199894
C	-3.770407	1.746146	-2.107185
C	-1.396141	1.595185	-1.400730
C	0.629747	1.615714	-0.328439
C	2.493129	-1.245543	1.604698
C	3.947230	-1.161915	1.863546
C	1.369792	1.928380	0.942758
C	-0.839947	1.052969	-2.557587
C	1.852231	-2.554377	1.637044
C	1.285961	1.101314	-1.437440
C	0.523513	0.814994	-2.556904
C	4.812313	-0.700022	0.874814
C	4.453073	-1.536359	3.105202
C	6.173149	-0.617568	1.128339
C	5.813824	-1.444648	3.356639
C	6.675541	-0.987058	2.369050
C	-0.536528	-2.018802	0.920928
H	-7.162664	3.134995	-3.859845
H	-5.555951	2.570461	-4.286027
H	-5.752826	4.015362	-3.282873
H	-6.586338	0.141006	-1.585886
H	-7.652217	0.753288	-2.845371
H	-6.022049	0.250280	-3.260024
H	-7.131353	2.242607	-0.270511
H	-8.118992	2.848755	-1.597334
H	-6.801824	3.835777	-0.970251
H	-2.954900	2.317039	-0.332336
H	1.947408	2.848564	0.842288
H	0.661966	2.058386	1.764443
H	-1.431575	0.825608	-3.427652
H	2.352426	0.921750	-1.427713
H	0.989419	0.402159	-3.441829
H	4.428159	-0.418561	-0.097555
H	3.785073	-1.893282	3.878411
H	6.841334	-0.262830	0.354842
H	6.200324	-1.733953	4.324952
H	7.737451	-0.919336	2.565382
H	-0.297095	-1.510458	-0.009353
H	-1.387906	-2.673216	0.765457
H	-0.778558	-1.285169	1.683146

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	1.461186
O1	C15	1.324558
O2	N7	1.347498
O2	C20	1.422302
O3	C15	1.212435
N4	H40	1.011117
N4	C15	1.363203
N4	C16	1.388625
N5	C16	1.329496
N5	C17	1.324974
N6	N9	1.323256
N6	C22	1.342120
N6	C30	1.449934
N7	C18	1.274349
N8	N10	1.326197
N8	C22	1.314438
N9	N10	1.275041
C11	C12	1.521946
C11	C14	1.521666
C11	C13	1.521460
C12	H33	1.091117
C12	H32	1.087666
C12	H31	1.090376
C13	H35	1.090389
C13	H36	1.087916
C13	H34	1.090981
C14	H39	1.090975
C14	H37	1.090940
C14	H38	1.089426
C16	C21	1.393438
C17	C23	1.387482
C17	C20	1.503785
C18	C19	1.479326
C18	C22	1.457684
C19	C25	1.392589
C19	C26	1.392047
C20	H42	1.092285
C20	H41	1.091088
C21	H43	1.076443
C21	C24	1.384072
C23	H44	1.081520
C23	C24	1.384379
C24	H45	1.081940
C25	C27	1.386704
C25	H46	1.082726
C26	C28	1.386822
C26	H47	1.082345
C27	H48	1.081946
C27	C29	1.388627
C28	H49	1.081993
C28	C29	1.388264
C29	H50	1.082028
C30	H53	1.085252
C30	H51	1.086814
C30	H52	1.085022

Solvation input


CPCM Dielectric	-0.04704240Eh
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	-1384.99637295	Eh
Nuclear Repulsion	2788.28719934	Eh
Electronic Energy	-4173.28357229	Eh
One Electron Energy	-7425.80059410	Eh
Two Electron Energy	3252.51702180	Eh
Potential Energy	-2764.22775813	Eh
Kinetic Energy	1379.23138518	Eh
Virial Ratio	2.00417986
Dispersion correction	-0.025977127	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.92049	29.81837	-1.10213
y	17.35848	-14.09612	3.26237
z	-13.34810	12.91859	-0.42951
μ [Debye]			8.82052

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.99637295	Eh
Final Single Point Energy	-1385.02235008
CPCM Dielectric	-0.0470424	Eh
Nuclear Repulsion	2788.28719934	Eh
Dispersion correction	-0.025977127	Eh

Report data

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