picarbutrazox_E_CONF324_water

Title:	picarbutrazox_E_CONF324_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401188
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_CONF324_water
O	-3.646613	3.067560	-0.721590
O	2.639990	0.191592	-0.266415
O	-3.939912	1.398189	-2.219522
N	-1.892382	1.926042	-1.350745
N	0.224743	1.178516	-1.612181
N	1.830222	-3.875903	0.239554
N	2.353389	-1.118615	-0.147652
N	1.858943	-3.573037	2.361986
N	1.567973	-5.034597	0.822078
N	1.588821	-4.840230	2.082040
C	-5.035186	3.515485	-0.652410
C	-5.936365	2.413618	-0.114881
C	-4.963234	4.661600	0.345953
C	-5.505698	4.035047	-2.002967
C	-3.240443	2.073925	-1.495844
C	-1.035477	1.050010	-2.003815
C	1.157851	0.406557	-2.160417
C	2.313509	-1.544228	1.053870
C	2.516793	-0.732506	2.273456
C	2.554401	0.576054	-1.636969
C	-1.428655	0.129371	-2.978560
C	2.013857	-2.963660	1.207158
C	0.873490	-0.532067	-3.135894
C	-0.447127	-0.661087	-3.542991
C	3.525710	-1.066988	3.172393
C	1.703397	0.369781	2.528701
C	3.720355	-0.306354	4.315414
C	1.896316	1.122339	3.677227
C	2.904066	0.786771	4.571531
C	1.843890	-3.773516	-1.206547
H	-5.530727	1.986504	0.803606
H	-6.100764	1.610088	-0.830103
H	-6.910548	2.841716	0.124762
H	-4.306748	5.457631	-0.008437
H	-5.955828	5.087419	0.488236
H	-4.602803	4.322479	1.318129
H	-6.458611	4.548215	-1.868386
H	-5.662039	3.245550	-2.735212
H	-4.799755	4.758001	-2.414693
H	-1.428805	2.544885	-0.699399
H	3.267037	0.005239	-2.236345
H	2.853551	1.623763	-1.650057
H	-2.453829	0.028668	-3.291043
H	1.657037	-1.149703	-3.552857
H	-0.717497	-1.385109	-4.299806
H	4.165296	-1.918018	2.978169
H	0.911993	0.635497	1.839530
H	4.508855	-0.570808	5.007258
H	1.256381	1.972151	3.873993
H	3.052705	1.377042	5.466154
H	1.676286	-4.769297	-1.603843
H	1.053049	-3.111249	-1.546657
H	2.803108	-3.402328	-1.553189

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	1.460670
O1	C15	1.323538
O2	C20	1.426028
O2	N7	1.346435
O3	C15	1.212265
N4	C16	1.388603
N4	C15	1.363888
N4	H40	1.011000
N5	C16	1.325913
N5	C17	1.329351
N6	N9	1.323133
N6	C30	1.449786
N6	C22	1.342448
N7	C18	1.275301
N8	C22	1.314902
N8	N10	1.325562
N9	N10	1.275036
C11	C12	1.521569
C11	C13	1.521672
C11	C14	1.521621
C12	H33	1.090747
C12	H31	1.091140
C12	H32	1.088223
C13	H34	1.090977
C13	H36	1.090889
C13	H35	1.089408
C14	H39	1.091117
C14	H37	1.090640
C14	H38	1.088086
C16	C21	1.397245
C17	C20	1.501026
C17	C23	1.383268
C18	C19	1.479056
C18	C22	1.458793
C19	C26	1.393485
C19	C25	1.392077
C20	H42	1.089659
C20	H41	1.092214
C21	H43	1.076461
C21	C24	1.380871
C23	C24	1.387949
C23	H44	1.081332
C24	H45	1.081701
C25	H46	1.082148
C25	C27	1.386704
C26	C28	1.386605
C26	H47	1.082535
C27	H48	1.081812
C27	C29	1.388109
C28	H49	1.081857
C28	C29	1.388505
C29	H50	1.082065
C30	H52	1.086141
C30	H53	1.085376
C30	H51	1.085134

Solvation input


CPCM Dielectric	-0.04972861Eh
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	-1384.99704060	Eh
Nuclear Repulsion	2816.56681516	Eh
Electronic Energy	-4201.56385576	Eh
One Electron Energy	-7482.96317033	Eh
Two Electron Energy	3281.39931458	Eh
Potential Energy	-2764.22954977	Eh
Kinetic Energy	1379.23250918	Eh
Virial Ratio	2.00417952
Dispersion correction	-0.025529038	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.59518	25.85680	0.26162
y	24.10786	-21.56727	2.54059
z	-6.15563	4.01294	-2.14269
μ [Debye]			8.47382

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.9970406	Eh
Final Single Point Energy	-1385.02256963
CPCM Dielectric	-0.04972861	Eh
Nuclear Repulsion	2816.56681516	Eh
Dispersion correction	-0.025529038	Eh

Report data

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