picarbutrazox_E_CONF151_water

Title:	picarbutrazox_E_CONF151_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401240
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_CONF151_water
O	-4.711790	1.854806	-1.362331
O	2.561640	1.062461	0.926156
O	-3.593974	1.040857	-3.154353
N	-2.525973	1.840673	-1.299967
N	-0.386051	1.972720	-0.587519
N	0.286725	-2.402723	1.418169
N	1.786495	-0.022845	1.111483
N	2.038932	-3.405988	2.140321
N	-0.044412	-3.651769	1.701018
N	1.004985	-4.235778	2.130021
C	-6.066104	1.636453	-1.865573
C	-6.313606	2.443511	-3.131688
C	-6.333271	0.151651	-2.064966
C	-6.936160	2.169441	-0.736043
C	-3.624159	1.530400	-2.045349
C	-1.186059	1.610557	-1.585097
C	0.921418	1.790167	-0.701798
C	2.406672	-1.055446	1.528611
C	3.852873	-1.135808	1.830112
C	1.757269	2.157646	0.492610
C	-0.701664	1.052312	-2.766829
C	1.590653	-2.251647	1.698484
C	1.506211	1.254877	-1.840076
C	0.667957	0.884719	-2.878026
C	4.275466	-1.397584	3.130256
C	4.794109	-0.931510	0.824601
C	5.630098	-1.448030	3.423598
C	6.147660	-0.991481	1.120983
C	6.567556	-1.246275	2.419919
C	-0.701051	-1.488080	0.878960
H	-6.048413	3.492064	-2.987318
H	-7.377010	2.404321	-3.371033
H	-5.772137	2.063137	-3.995259
H	-5.770953	-0.277030	-2.892112
H	-6.106725	-0.413553	-1.159456
H	-7.392503	0.010593	-2.283332
H	-7.987036	2.049392	-0.997328
H	-6.755497	3.230571	-0.558335
H	-6.759850	1.627569	0.194322
H	-2.687963	2.240310	-0.385511
H	2.472209	2.944837	0.251955
H	1.117897	2.507173	1.305929
H	-1.351942	0.755574	-3.571855
H	2.577899	1.124566	-1.909219
H	1.076939	0.458444	-3.784463
H	3.547870	-1.553552	3.916168
H	4.473871	-0.737024	-0.191085
H	5.952098	-1.647235	4.437081
H	6.875527	-0.836815	0.335707
H	7.624217	-1.288310	2.649395
H	-0.850431	-0.650242	1.552077
H	-0.386390	-1.125629	-0.095503
H	-1.630701	-2.038163	0.776001

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	1.461197
O1	C15	1.324649
O2	N7	1.346508
O2	C20	1.426326
O3	C15	1.212623
N4	H40	1.011029
N4	C15	1.363039
N4	C16	1.389108
N5	C16	1.329036
N5	C17	1.325089
N6	N9	1.322789
N6	C22	1.342248
N6	C30	1.450179
N7	C18	1.274708
N8	N10	1.325784
N8	C22	1.314792
N9	N10	1.275282
C11	C12	1.521725
C11	C14	1.522140
C11	C13	1.521766
C12	H31	1.091161
C12	H32	1.090711
C12	H33	1.087947
C13	H36	1.090667
C13	H34	1.088182
C13	H35	1.091204
C14	H39	1.091004
C14	H38	1.090970
C14	H37	1.089505
C16	C21	1.393832
C17	C23	1.387154
C17	C20	1.503429
C18	C19	1.479479
C18	C22	1.457958
C19	C26	1.392378
C19	C25	1.391936
C20	H41	1.090286
C20	H42	1.091995
C21	H43	1.076560
C21	C24	1.384310
C23	H44	1.081793
C23	C24	1.384567
C24	H45	1.081945
C25	C27	1.386947
C25	H46	1.082303
C26	H47	1.082587
C26	C28	1.386917
C27	H48	1.081903
C27	C29	1.388130
C28	C29	1.388693
C28	H49	1.081837
C29	H50	1.082108
C30	H51	1.085068
C30	H52	1.086260
C30	H53	1.085100

Solvation input


CPCM Dielectric	-0.04736477Eh
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	-1384.99596556	Eh
Nuclear Repulsion	2814.34892708	Eh
Electronic Energy	-4199.34489263	Eh
One Electron Energy	-7477.97626061	Eh
Two Electron Energy	3278.63136798	Eh
Potential Energy	-2764.21940396	Eh
Kinetic Energy	1379.22343840	Eh
Virial Ratio	2.00418535
Dispersion correction	-0.026360474	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.62935	28.92962	-0.69974
y	13.67448	-10.58287	3.09162
z	-11.73119	11.02317	-0.70802
μ [Debye]			8.25556

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.99596556	Eh
Final Single Point Energy	-1385.02232603
CPCM Dielectric	-0.04736477	Eh
Nuclear Repulsion	2814.34892708	Eh
Dispersion correction	-0.026360474	Eh

Report data

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