picarbutrazox_E_CONF218_water

Title:	picarbutrazox_E_CONF218_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401223
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_CONF218_water
O	-5.210481	2.380860	-1.245382
O	1.925489	0.501054	1.758394
O	-3.821141	1.992572	-2.989104
N	-3.129737	1.867510	-0.814128
N	-1.166227	1.516698	0.247649
N	1.236631	-3.562923	1.018877
N	1.636421	-0.813266	1.642510
N	3.267257	-3.943911	1.593549
N	1.423353	-4.872269	1.013326
N	2.634259	-5.084167	1.354887
C	-6.399452	2.723754	-2.021856
C	-6.158057	3.975567	-2.852687
C	-6.852227	1.544884	-2.870947
C	-7.434139	3.011382	-0.943609
C	-4.047080	2.076886	-1.800978
C	-1.778682	1.567884	-0.929478
C	0.132696	1.252515	0.297551
C	2.663391	-1.563163	1.541458
C	4.074748	-1.124763	1.565808
C	0.735144	1.264498	1.675355
C	-1.111472	1.330170	-2.130694
C	2.390030	-2.986785	1.386558
C	0.893184	1.020454	-0.838134
C	0.242112	1.056603	-2.061308
C	4.587405	-0.431107	2.659422
C	4.897003	-1.403125	0.476793
C	5.912023	-0.021475	2.660262
C	6.217561	-0.980589	0.476804
C	6.727184	-0.291172	1.568826
C	-0.048959	-3.001196	0.656583
H	-7.110009	4.316631	-3.260388
H	-5.486686	3.809368	-3.692324
H	-5.755690	4.782636	-2.238813
H	-6.948628	0.641157	-2.267587
H	-7.835493	1.767310	-3.286434
H	-6.185690	1.337793	-3.705054
H	-8.380096	3.286509	-1.408756
H	-7.125031	3.838287	-0.302555
H	-7.612652	2.135971	-0.317537
H	-3.442248	1.991792	0.139429
H	1.032353	2.280005	1.944464
H	0.002692	0.925850	2.411773
H	-1.613816	1.353786	-3.082329
H	1.953955	0.820982	-0.782127
H	0.792750	0.872224	-2.974270
H	3.960859	-0.224321	3.517178
H	4.503715	-1.942716	-0.375596
H	6.307343	0.510401	3.515501
H	6.848941	-1.192829	-0.375715
H	7.759104	0.034376	1.570381
H	0.082518	-2.209916	-0.075624
H	-0.644744	-3.797646	0.223133
H	-0.554577	-2.605197	1.532123

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	1.324609
O1	C11	1.460870
O2	C20	1.416567
O2	N7	1.350713
O3	C15	1.212353
N4	H40	1.011128
N4	C16	1.388680
N4	C15	1.363536
N5	C16	1.327912
N5	C17	1.326455
N6	N9	1.322605
N6	C22	1.340691
N6	C30	1.448978
N7	C18	1.275627
N8	N10	1.325832
N8	C22	1.314710
N9	N10	1.275875
C11	C12	1.521705
C11	C14	1.521816
C11	C13	1.521741
C12	H33	1.090917
C12	H31	1.090302
C12	H32	1.087820
C13	H36	1.087609
C13	H35	1.090374
C13	H34	1.090898
C14	H38	1.090995
C14	H37	1.089445
C14	H39	1.090953
C16	C21	1.394488
C17	C20	1.503806
C17	C23	1.386353
C18	C22	1.457882
C18	C19	1.478079
C19	C25	1.392827
C19	C26	1.392675
C20	H41	1.091791
C20	H42	1.092465
C21	H43	1.076344
C21	C24	1.382694
C23	H44	1.080815
C23	C24	1.386130
C24	H45	1.081988
C25	H46	1.082158
C25	C27	1.386511
C26	C28	1.386510
C26	H47	1.082775
C27	C29	1.388689
C27	H48	1.081944
C28	C29	1.388353
C28	H49	1.081885
C29	H50	1.082055
C30	H51	1.086065
C30	H53	1.085834
C30	H52	1.084975

Solvation input


CPCM Dielectric	-0.04708438Eh
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	-1384.99846947	Eh
Nuclear Repulsion	2756.02549732	Eh
Electronic Energy	-4141.02396679	Eh
One Electron Energy	-7361.23852172	Eh
Two Electron Energy	3220.21455493	Eh
Potential Energy	-2764.21982374	Eh
Kinetic Energy	1379.22135428	Eh
Virial Ratio	2.00418868
Dispersion correction	-0.025252034	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-33.38565	31.57395	-1.81170
y	21.28231	-18.30252	2.97979
z	-13.21310	12.98121	-0.23190
μ [Debye]			8.88365

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.99846947	Eh
Final Single Point Energy	-1385.0237215
CPCM Dielectric	-0.04708438	Eh
Nuclear Repulsion	2756.02549732	Eh
Dispersion correction	-0.025252034	Eh

Report data

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