picarbutrazox_Z_CONF194_water

Title:	picarbutrazox_Z_CONF194_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/400833
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_CONF194_water
O	-5.763466	0.700278	0.337640
O	1.618319	-1.330745	-1.576612
O	-4.761174	-0.046378	2.225047
N	-3.783105	-0.202809	0.163954
N	-1.776431	-0.863421	-0.637657
N	4.657780	-1.608031	-1.695448
N	1.892397	-0.065864	-1.169303
N	4.311068	-1.762313	0.412532
N	5.367086	-2.629570	-1.247301
N	5.152538	-2.710512	0.007489
C	-7.008963	1.165359	0.941419
C	-7.781055	1.696798	-0.257526
C	-7.768817	0.009626	1.575980
C	-6.743705	2.291025	1.930259
C	-4.782157	0.138658	1.026845
C	-2.552356	-0.784302	0.438115
C	-0.569473	-1.402018	-0.532495
C	3.081818	0.070721	-0.730254
C	3.534231	1.389414	-0.265827
C	0.227098	-1.475047	-1.806540
C	-2.146228	-1.244692	1.689669
C	4.001995	-1.078543	-0.662370
C	-0.069841	-1.892481	0.664901
C	-0.883868	-1.803198	1.782435
C	4.867021	1.590507	0.091306
C	2.640423	2.462071	-0.182458
C	5.298227	2.835772	0.526599
C	3.075373	3.700342	0.252305
C	4.405835	3.892794	0.610614
C	4.614698	-1.256797	-3.098372
H	-7.246811	2.512402	-0.747311
H	-8.747117	2.080393	0.068601
H	-7.964299	0.912920	-0.993957
H	-7.305872	-0.353822	2.491199
H	-8.773944	0.347444	1.830782
H	-7.869703	-0.824344	0.879693
H	-7.694916	2.745276	2.210253
H	-6.126581	3.071776	1.482937
H	-6.263544	1.949227	2.845036
H	-3.917295	0.034745	-0.809541
H	0.119706	-2.459231	-2.266537
H	-0.128872	-0.728618	-2.519840
H	-2.777300	-1.177908	2.559326
H	0.916605	-2.330196	0.729429
H	-0.536762	-2.173458	2.738028
H	5.585358	0.783182	0.032649
H	1.602437	2.327302	-0.455092
H	6.335810	2.974647	0.799789
H	2.372983	4.521123	0.314683
H	4.741584	4.862609	0.953074
H	3.924268	-1.908633	-3.628048
H	4.290217	-0.225373	-3.198027
H	5.609960	-1.355270	-3.520679

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	1.324156
O1	C11	1.460175
O2	N7	1.356814
O2	C20	1.417458
O3	C15	1.212587
N4	H40	1.011005
N4	C16	1.388539
N4	C15	1.363556
N5	C17	1.325856
N5	C16	1.328761
N6	N9	1.321928
N6	C22	1.333290
N6	C30	1.446865
N7	C18	1.275203
N8	N10	1.330869
N8	C22	1.310909
N9	N10	1.275571
C11	C12	1.521848
C11	C14	1.521608
C11	C13	1.521764
C12	H31	1.091108
C12	H32	1.089394
C12	H33	1.091042
C13	H34	1.088135
C13	H36	1.091100
C13	H35	1.090562
C14	H38	1.091105
C14	H39	1.088208
C14	H37	1.090662
C16	C21	1.394018
C17	C23	1.387063
C17	C20	1.504343
C18	C19	1.469463
C18	C22	1.473819
C19	C25	1.394386
C19	C26	1.398727
C20	H41	1.091672
C20	H42	1.092093
C21	C24	1.383505
C21	H43	1.076576
C23	H44	1.081126
C23	C24	1.385458
C24	H45	1.082004
C25	H46	1.082230
C25	C27	1.387841
C26	C28	1.382576
C26	H47	1.081622
C27	H48	1.081895
C27	C29	1.385900
C28	H49	1.082092
C28	C29	1.391241
C29	H50	1.081918
C30	H52	1.085843
C30	H53	1.085627
C30	H51	1.087263

Solvation input


CPCM Dielectric	-0.04779557Eh
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	-1384.99872672	Eh
Nuclear Repulsion	2752.98656255	Eh
Electronic Energy	-4137.98528927	Eh
One Electron Energy	-7355.89064712	Eh
Two Electron Energy	3217.90535785	Eh
Potential Energy	-2764.20510025	Eh
Kinetic Energy	1379.20637353	Eh
Virial Ratio	2.00419977
Dispersion correction	-0.024954802	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-36.59770	35.41171	-1.18599
y	15.04492	-12.95096	2.09396
z	1.29524	-3.86203	-2.56680
μ [Debye]			8.94325

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.99872672	Eh
Final Single Point Energy	-1385.02368152
CPCM Dielectric	-0.04779557	Eh
Nuclear Repulsion	2752.98656255	Eh
Dispersion correction	-0.024954802	Eh

Report data

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