picarbutrazox_E_CONF355_water

Title:	picarbutrazox_E_CONF355_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401174
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_CONF355_water
O	-3.369020	2.484790	-0.425726
O	2.898792	0.199213	-0.243457
O	-3.456813	1.578031	-2.497626
N	-1.511843	1.747358	-1.307106
N	0.644847	1.153334	-1.611991
N	0.928398	-3.457827	0.133863
N	2.336532	-1.021782	-0.169895
N	1.279506	-3.383585	2.248088
N	0.422799	-4.556092	0.671206
N	0.639982	-4.499952	1.926669
C	-4.795755	2.749569	-0.263320
C	-5.284011	3.751513	-1.298715
C	-5.592635	1.453593	-0.294533
C	-4.866028	3.364718	1.127142
C	-2.852000	1.909021	-1.500216
C	-0.570930	1.156992	-2.140206
C	1.644335	0.588266	-2.278460
C	2.112644	-1.427874	1.016908
C	2.413638	-0.681647	2.259754
C	2.988491	0.596238	-1.605772
C	-0.843227	0.615800	-3.398871
C	1.466229	-2.728865	1.123934
C	1.479094	0.012838	-3.525660
C	0.209989	0.044562	-4.086561
C	3.390756	-1.142347	3.136771
C	1.719187	0.489999	2.549636
C	3.672875	-0.432767	4.295260
C	1.998292	1.191092	3.713098
C	2.975662	0.732183	4.586413
C	0.799866	-3.210732	-1.289165
H	-6.295794	4.062828	-1.037675
H	-5.319197	3.340803	-2.305495
H	-4.657498	4.644632	-1.307338
H	-5.180239	0.722073	0.402019
H	-6.616193	1.662759	0.017476
H	-5.639517	1.003974	-1.284093
H	-4.276746	4.280666	1.189812
H	-4.507901	2.670587	1.888934
H	-5.899022	3.616230	1.364537
H	-1.133118	2.066994	-0.425501
H	3.692593	-0.040669	-2.146683
H	3.400831	1.605749	-1.574628
H	-1.829825	0.629894	-3.829316
H	2.311082	-0.451719	-4.036667
H	0.033746	-0.390188	-5.061543
H	3.936308	-2.050474	2.913204
H	0.953237	0.850612	1.874786
H	4.436435	-0.793307	4.971939
H	1.451029	2.097653	3.936441
H	3.193304	1.281919	5.492702
H	1.775423	-3.186981	-1.764293
H	0.213196	-4.021832	-1.707898
H	0.287044	-2.268646	-1.462788

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	1.324141
O1	C11	1.460156
O2	C20	1.421822
O2	N7	1.346245
O3	C15	1.212510
N4	H40	1.011349
N4	C15	1.363615
N4	C16	1.388490
N5	C17	1.327576
N5	C16	1.325571
N6	C22	1.341972
N6	C30	1.450029
N6	N9	1.323085
N7	C18	1.274181
N8	N10	1.326113
N8	C22	1.314247
N9	N10	1.275346
C11	C14	1.522081
C11	C12	1.521292
C11	C13	1.521692
C12	H33	1.090988
C12	H31	1.090304
C12	H32	1.087900
C13	H34	1.091044
C13	H35	1.090308
C13	H36	1.087927
C14	H39	1.089354
C14	H37	1.090936
C14	H38	1.091054
C16	C21	1.396879
C17	C23	1.383449
C17	C20	1.503106
C18	C22	1.456669
C18	C19	1.480580
C19	C25	1.391461
C19	C26	1.392497
C20	H41	1.092701
C20	H42	1.090920
C21	H43	1.076502
C21	C24	1.381483
C23	H44	1.081270
C23	C24	1.387892
C24	H45	1.081970
C25	C27	1.387513
C25	H46	1.082730
C26	H47	1.082656
C26	C28	1.386750
C27	H48	1.082085
C27	C29	1.388519
C28	C29	1.388715
C28	H49	1.082235
C29	H50	1.082099
C30	H51	1.085367
C30	H52	1.085082
C30	H53	1.086581

Solvation input


CPCM Dielectric	-0.04961666Eh
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	-1384.99657801	Eh
Nuclear Repulsion	2865.58879656	Eh
Electronic Energy	-4250.58537457	Eh
One Electron Energy	-7580.91132167	Eh
Two Electron Energy	3330.32594710	Eh
Potential Energy	-2764.22432935	Eh
Kinetic Energy	1379.22775134	Eh
Virial Ratio	2.00418265
Dispersion correction	-0.026237177	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-24.24861	24.70149	0.45288
y	19.90420	-17.58271	2.32149
z	-3.55289	1.71837	-1.83452
μ [Debye]			7.60839

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.99657801	Eh
Final Single Point Energy	-1385.02281519
CPCM Dielectric	-0.04961666	Eh
Nuclear Repulsion	2865.58879656	Eh
Dispersion correction	-0.026237177	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License