picarbutrazox_Z_CONF267_water

Title:	picarbutrazox_Z_CONF267_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/400804
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_CONF267_water
O	-5.156968	0.517978	1.801866
O	2.014028	-1.939661	0.212693
O	-5.063532	0.326336	-0.451857
N	-3.391270	-0.416626	0.916454
N	-1.383464	-1.411485	0.639621
N	4.329995	-1.546596	-1.652760
N	2.019739	-0.589954	0.314224
N	5.360545	-1.110428	0.173499
N	5.488055	-2.183532	-1.683799
N	6.093960	-1.911662	-0.595365
C	-6.471996	1.148422	1.885208
C	-6.657882	1.342035	3.383123
C	-6.468979	2.499649	1.185298
C	-7.550939	0.219870	1.347321
C	-4.595500	0.165469	0.655177
C	-2.452872	-0.917848	0.024171
C	-0.396038	-1.925750	-0.079342
C	3.119354	-0.059205	-0.053983
C	3.238295	1.407246	-0.042535
C	0.779399	-2.460613	0.689664
C	-2.578671	-0.909224	-1.363825
C	4.254558	-0.888135	-0.494410
C	-0.426589	-1.974902	-1.465432
C	-1.540186	-1.451687	-2.100768
C	4.475279	2.029270	-0.207417
C	2.099028	2.201106	0.126323
C	4.574087	3.413985	-0.188751
C	2.203008	3.579944	0.140022
C	3.441824	4.193540	-0.014629
C	3.358929	-1.680211	-2.718364
H	-7.623531	1.808592	3.575074
H	-5.885919	1.989726	3.801531
H	-6.636057	0.389747	3.914910
H	-6.402957	2.419225	0.102301
H	-7.399367	3.019231	1.418032
H	-5.647525	3.124135	1.539719
H	-7.493860	-0.762594	1.818488
H	-7.505609	0.091325	0.267739
H	-8.528580	0.641261	1.584782
H	-3.119639	-0.498845	1.886937
H	0.660085	-2.250753	1.754362
H	0.870977	-3.539796	0.561289
H	-3.442033	-0.501264	-1.860977
H	0.387733	-2.409850	-2.029394
H	-1.608657	-1.465079	-3.180466
H	5.375893	1.446420	-0.343388
H	1.126887	1.739773	0.236319
H	5.542670	3.880016	-0.313364
H	1.311554	4.179887	0.265560
H	3.519669	5.272857	-0.005003
H	3.875377	-1.659890	-3.673071
H	2.817834	-2.617428	-2.615697
H	2.662247	-0.848441	-2.678314

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	1.460720
O1	C15	1.324539
O2	N7	1.353532
O2	C20	1.422393
O3	C15	1.212624
N4	C16	1.388518
N4	H40	1.011128
N4	C15	1.362817
N5	C16	1.328943
N5	C17	1.325287
N6	N9	1.322026
N6	C30	1.447872
N6	C22	1.334555
N7	C18	1.275313
N8	N10	1.330799
N8	C22	1.311001
N9	N10	1.275038
C11	C14	1.521726
C11	C12	1.521772
C11	C13	1.521742
C12	H33	1.090929
C12	H31	1.089495
C12	H32	1.091098
C13	H34	1.087984
C13	H35	1.090758
C13	H36	1.091047
C14	H39	1.090752
C14	H38	1.088153
C14	H37	1.091097
C16	C21	1.393712
C17	C23	1.387298
C17	C20	1.503031
C18	C19	1.471311
C18	C22	1.473020
C19	C25	1.394356
C19	C26	1.398805
C20	H41	1.091723
C20	H42	1.090643
C21	C24	1.384125
C21	H43	1.076562
C23	H44	1.081829
C23	C24	1.384740
C24	H45	1.081950
C25	C27	1.388361
C25	H46	1.081345
C26	C28	1.382821
C26	H47	1.081659
C27	C29	1.385657
C27	H48	1.082066
C28	C29	1.391072
C28	H49	1.081842
C29	H50	1.082163
C30	H51	1.085632
C30	H53	1.085731
C30	H52	1.087060

Solvation input


CPCM Dielectric	-0.04928508Eh
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	-1384.99734236	Eh
Nuclear Repulsion	2778.92893620	Eh
Electronic Energy	-4163.92627856	Eh
One Electron Energy	-7407.06771677	Eh
Two Electron Energy	3243.14143820	Eh
Potential Energy	-2764.21417809	Eh
Kinetic Energy	1379.21683573	Eh
Virial Ratio	2.00419115
Dispersion correction	-0.025533907	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-40.14358	37.25643	-2.88715
y	13.24379	-12.28133	0.96246
z	4.97335	-5.93178	-0.95842
μ [Debye]			8.11011

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.99734236	Eh
Final Single Point Energy	-1385.02287627
CPCM Dielectric	-0.04928508	Eh
Nuclear Repulsion	2778.9289362	Eh
Dispersion correction	-0.025533907	Eh

Report data

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