picarbutrazox_Z_CONF101_water

Title:	picarbutrazox_Z_CONF101_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/400849
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_CONF101_water
O	-5.426194	-0.685666	0.340994
O	1.738136	-1.410847	-1.095548
O	-4.462681	-0.163346	2.320148
N	-3.285765	-1.075591	0.587590
N	-1.142538	-1.716837	0.248800
N	1.725630	1.315589	-2.329131
N	2.734843	-0.919139	-0.327789
N	3.525706	0.617214	-3.257684
N	1.681115	1.663966	-3.603761
N	2.756376	1.242777	-4.144595
C	-6.781621	-0.249093	0.672331
C	-7.554392	-0.552080	-0.602420
C	-7.347540	-1.066630	1.824823
C	-6.817575	1.246079	0.953489
C	-4.412575	-0.597175	1.189218
C	-2.009291	-1.212765	1.118983
C	0.115352	-1.924241	0.625631
C	3.310331	0.101032	-0.832674
C	4.429925	0.722640	-0.106803
C	1.049476	-2.463978	-0.418381
C	-1.648393	-0.875698	2.424647
C	2.871149	0.661867	-2.121571
C	0.567312	-1.640215	1.904328
C	-0.339266	-1.101504	2.804408
C	5.103845	1.820568	-0.640514
C	4.829270	0.226905	1.139293
C	6.159216	2.402905	0.048708
C	5.878322	0.813287	1.822855
C	6.551499	1.902706	1.279745
C	0.622516	1.584175	-1.430975
H	-8.596193	-0.259285	-0.475988
H	-7.534067	-1.616747	-0.839626
H	-7.154122	0.000224	-1.453827
H	-7.249512	-2.136172	1.632895
H	-6.880090	-0.840467	2.780621
H	-8.411166	-0.847006	1.922166
H	-6.328200	1.517338	1.885964
H	-7.858017	1.564053	1.026628
H	-6.358300	1.810332	0.140506
H	-3.370576	-1.395261	-0.367993
H	1.771383	-3.157039	0.016846
H	0.492841	-2.980828	-1.197829
H	-2.352739	-0.462515	3.125623
H	1.591529	-1.835716	2.188813
H	-0.029935	-0.859508	3.812382
H	4.820266	2.235173	-1.598056
H	4.316240	-0.618207	1.577481
H	6.672618	3.251220	-0.384005
H	6.173084	0.418558	2.786148
H	7.373725	2.357513	1.816379
H	0.956041	1.474788	-0.403549
H	0.280788	2.603454	-1.581646
H	-0.193351	0.894100	-1.626519

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	1.462041
O1	C15	1.324665
O2	N7	1.350798
O2	C20	1.428948
O3	C15	1.212320
N4	C16	1.389454
N4	H40	1.011198
N4	C15	1.364016
N5	C16	1.327617
N5	C17	1.329400
N6	C30	1.447647
N6	N9	1.322131
N6	C22	1.335158
N7	C18	1.275478
N8	C22	1.311942
N8	N10	1.330342
N9	N10	1.275181
C11	C14	1.521802
C11	C12	1.521173
C11	C13	1.522126
C12	H31	1.089524
C12	H33	1.090940
C12	H32	1.090961
C13	H34	1.091039
C13	H36	1.090418
C13	H35	1.087754
C14	H38	1.090402
C14	H37	1.087464
C14	H39	1.090989
C16	C21	1.395930
C17	C23	1.385642
C17	C20	1.501288
C18	C19	1.471997
C18	C22	1.472641
C19	C25	1.394439
C19	C26	1.399280
C20	H42	1.088355
C20	H41	1.091286
C21	C24	1.381673
C21	H43	1.076193
C23	H44	1.080820
C23	C24	1.386448
C24	H45	1.081785
C25	H46	1.081296
C25	C27	1.388507
C26	H47	1.081399
C26	C28	1.382610
C27	C29	1.385474
C27	H48	1.081878
C28	C29	1.391032
C28	H49	1.081956
C29	H50	1.082073
C30	H52	1.085546
C30	H51	1.085730
C30	H53	1.086315

Solvation input


CPCM Dielectric	-0.04623496Eh
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	-1384.99705539	Eh
Nuclear Repulsion	2785.04577545	Eh
Electronic Energy	-4170.04283084	Eh
One Electron Energy	-7419.11608815	Eh
Two Electron Energy	3249.07325731	Eh
Potential Energy	-2764.20408673	Eh
Kinetic Energy	1379.20703133	Eh
Virial Ratio	2.00419808
Dispersion correction	-0.025715073	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-35.51839	33.82676	-1.69163
y	2.16679	-2.19553	-0.02874
z	13.80729	-11.06450	2.74279
μ [Debye]			8.19126

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.99705539	Eh
Final Single Point Energy	-1385.02277047
CPCM Dielectric	-0.04623496	Eh
Nuclear Repulsion	2785.04577545	Eh
Dispersion correction	-0.025715073	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License