picarbutrazox_Z_CONF261_water

Title:	picarbutrazox_Z_CONF261_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/400808
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_CONF261_water
O	-5.088826	0.724049	1.639657
O	2.029464	-1.964483	0.475534
O	-4.960223	0.293534	-0.578788
N	-3.355434	-0.380989	0.901564
N	-1.358933	-1.427077	0.776688
N	4.317262	-1.669081	-1.456732
N	1.993795	-0.611463	0.447169
N	5.340554	-1.056377	0.322064
N	5.491421	-2.276381	-1.440054
N	6.090418	-1.904113	-0.377964
C	-6.356986	1.447840	1.625978
C	-6.233933	2.733690	0.822018
C	-7.486324	0.560478	1.123066
C	-6.570340	1.773944	3.097140
C	-4.523798	0.226677	0.550340
C	-2.413446	-0.998715	0.090261
C	-0.369890	-2.036181	0.138760
C	3.071816	-0.084832	0.015634
C	3.137446	1.378671	-0.122520
C	0.798595	-2.472499	0.977552
C	-2.523817	-1.159824	-1.289593
C	4.228673	-0.916463	-0.358362
C	-0.385275	-2.254210	-1.231222
C	-1.484857	-1.801769	-1.941027
C	1.961625	2.136076	-0.107729
C	4.358975	2.032046	-0.278800
C	2.014145	3.512467	-0.232488
C	4.405751	3.413914	-0.399886
C	3.236860	4.158541	-0.375543
C	3.346766	-1.915063	-2.501862
H	-7.125908	3.338863	0.987370
H	-6.151196	2.559837	-0.249078
H	-5.373839	3.320763	1.147703
H	-8.437728	1.052691	1.327738
H	-7.439092	0.375313	0.052055
H	-7.494690	-0.398217	1.643829
H	-7.496968	2.333795	3.217945
H	-5.757597	2.384905	3.492877
H	-6.646944	0.868139	3.700463
H	-3.100413	-0.356482	1.879708
H	0.652825	-2.167503	2.015650
H	0.918866	-3.556087	0.951051
H	-3.377047	-0.806062	-1.842881
H	0.431451	-2.762335	-1.726102
H	-1.540867	-1.948499	-3.011516
H	1.001761	1.646997	-0.011949
H	5.286219	1.475806	-0.295974
H	1.095497	4.083994	-0.226221
H	5.362447	3.905924	-0.513838
H	3.274749	5.235289	-0.474204
H	3.857606	-1.945338	-3.459338
H	2.839819	-2.860950	-2.327682
H	2.621560	-1.107333	-2.515457

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	1.460236
O1	C15	1.324102
O2	N7	1.353787
O2	C20	1.423074
O3	C15	1.212381
N4	C16	1.388214
N4	H40	1.011139
N4	C15	1.362971
N5	C16	1.329163
N5	C17	1.325204
N6	N9	1.322021
N6	C30	1.447296
N6	C22	1.334428
N7	C18	1.275026
N8	N10	1.330786
N8	C22	1.311043
N9	N10	1.274918
C11	C14	1.521901
C11	C12	1.521481
C11	C13	1.521754
C12	H33	1.091094
C12	H32	1.088263
C12	H31	1.090502
C13	H35	1.087925
C13	H34	1.090566
C13	H36	1.091036
C14	H38	1.091069
C14	H37	1.089342
C14	H39	1.091031
C16	C21	1.393605
C17	C23	1.387308
C17	C20	1.503098
C18	C19	1.471474
C18	C22	1.473025
C19	C25	1.398727
C19	C26	1.394079
C20	H41	1.091750
C20	H42	1.090564
C21	H43	1.076697
C21	C24	1.384159
C23	H44	1.081729
C23	C24	1.384777
C24	H45	1.081949
C25	C27	1.383031
C25	H46	1.081532
C26	C28	1.387951
C26	H47	1.081425
C27	H48	1.081941
C27	C29	1.390291
C28	H49	1.081816
C28	C29	1.386134
C29	H50	1.081922
C30	H51	1.085649
C30	H53	1.085604
C30	H52	1.087215

Solvation input


CPCM Dielectric	-0.04942070Eh
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	-1384.99704840	Eh
Nuclear Repulsion	2788.78053913	Eh
Electronic Energy	-4173.77758753	Eh
One Electron Energy	-7426.76244757	Eh
Two Electron Energy	3252.98486004	Eh
Potential Energy	-2764.22281942	Eh
Kinetic Energy	1379.22577102	Eh
Virial Ratio	2.00418443
Dispersion correction	-0.025696949	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-39.69728	36.77600	-2.92128
y	14.44459	-13.59215	0.85243
z	2.91279	-3.97124	-1.05845
μ [Debye]			8.18950

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.9970484	Eh
Final Single Point Energy	-1385.02274535
CPCM Dielectric	-0.0494207	Eh
Nuclear Repulsion	2788.78053913	Eh
Dispersion correction	-0.025696949	Eh

Report data

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