picarbutrazox_E_CONF55_water

Title:	picarbutrazox_E_CONF55_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401117
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_CONF55_water
O	-4.152736	0.706519	-2.062053
O	2.959027	-0.499300	-0.681937
O	-3.369751	2.812924	-1.792848
N	-1.988835	1.001211	-1.961855
N	0.244105	0.664564	-2.001641
N	-0.122057	-2.398549	1.460638
N	1.978783	-1.219028	-0.098453
N	1.367802	-2.990380	2.883294
N	-0.693769	-3.207919	2.336284
N	0.202314	-3.550955	3.176607
C	-5.577284	1.030285	-2.061694
C	-6.230606	-0.335350	-2.216967
C	-5.993870	1.651429	-0.736427
C	-5.929038	1.912067	-3.250772
C	-3.203109	1.619412	-1.926431
C	-0.722822	1.555535	-1.821208
C	1.510083	1.032956	-1.852064
C	2.199296	-1.491555	1.128132
C	3.391703	-1.106007	1.912900
C	2.547886	-0.046122	-1.972674
C	-0.461314	2.889356	-1.506055
C	1.166906	-2.269187	1.802993
C	1.874969	2.332727	-1.537284
C	0.862793	3.265310	-1.371498
C	4.663984	-1.528166	1.537214
C	3.233387	-0.303504	3.039416
C	5.767452	-1.150192	2.287778
C	4.340961	0.083823	3.778635
C	5.608614	-0.341143	3.405008
C	-0.895203	-1.796627	0.393898
H	-5.931302	-0.818280	-3.148331
H	-7.314076	-0.223424	-2.232599
H	-5.975644	-0.996074	-1.387212
H	-5.625504	2.666243	-0.602802
H	-7.082791	1.692289	-0.694826
H	-5.656458	1.043961	0.104707
H	-5.545450	1.488489	-4.180132
H	-5.557093	2.929754	-3.152752
H	-7.014456	1.968576	-3.339615
H	-1.982811	-0.001708	-2.094630
H	2.176360	-0.880940	-2.568904
H	3.459061	0.336130	-2.430971
H	-1.247615	3.611032	-1.364000
H	2.915692	2.605681	-1.428020
H	1.100544	4.292544	-1.128986
H	4.794531	-2.164739	0.671827
H	2.244748	0.025314	3.334718
H	6.753633	-1.487687	1.998058
H	4.212419	0.715267	4.647636
H	6.472215	-0.044006	3.985306
H	-0.704805	-0.729373	0.362921
H	-0.643383	-2.243300	-0.562609
H	-1.943884	-1.968451	0.610771

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	1.460877
O1	C15	1.324220
O2	N7	1.348829
O2	C20	1.428429
O3	C15	1.212471
N4	H40	1.011688
N4	C15	1.363044
N4	C16	1.389189
N5	C17	1.326946
N5	C16	1.327152
N6	C22	1.339913
N6	N9	1.322381
N6	C30	1.448447
N7	C18	1.275699
N8	C22	1.314355
N8	N10	1.326137
N9	N10	1.275453
C11	C12	1.521808
C11	C14	1.521571
C11	C13	1.521741
C12	H32	1.089348
C12	H31	1.090983
C12	H33	1.090897
C13	H36	1.091041
C13	H34	1.087840
C13	H35	1.090481
C14	H37	1.090994
C14	H39	1.090513
C14	H38	1.087951
C16	C21	1.395273
C17	C20	1.501996
C17	C23	1.386230
C18	C22	1.458073
C18	C19	1.478629
C19	C26	1.392161
C19	C25	1.392141
C20	H42	1.089217
C20	H41	1.091074
C21	H43	1.076692
C21	C24	1.383006
C23	C24	1.386253
C23	H44	1.081456
C24	H45	1.081918
C25	H46	1.082203
C25	C27	1.387030
C26	H47	1.082927
C26	C28	1.386790
C27	C29	1.388522
C27	H48	1.081847
C28	H49	1.081854
C28	C29	1.388214
C29	H50	1.082055
C30	H51	1.084547
C30	H53	1.084569
C30	H52	1.085281

Solvation input


CPCM Dielectric	-0.04963164Eh
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	-1384.99645529	Eh
Nuclear Repulsion	2840.22719441	Eh
Electronic Energy	-4225.22364970	Eh
One Electron Energy	-7529.78073585	Eh
Two Electron Energy	3304.55708616	Eh
Potential Energy	-2764.23081087	Eh
Kinetic Energy	1379.23435558	Eh
Virial Ratio	2.00417775
Dispersion correction	-0.026208649	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-26.97444	26.83765	-0.13679
y	12.10003	-10.28467	1.81536
z	-12.79401	10.48868	-2.30533
μ [Debye]			7.46648

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.99645529	Eh
Final Single Point Energy	-1385.02266394
CPCM Dielectric	-0.04963164	Eh
Nuclear Repulsion	2840.22719441	Eh
Dispersion correction	-0.026208649	Eh

Report data

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