picarbutrazox_Z_CONF338_water

Title:	picarbutrazox_Z_CONF338_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/400786
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_CONF338_water
O	-6.217875	0.315234	-0.484532
O	1.677130	-0.139302	-0.565331
O	-5.616074	-1.502118	0.724022
N	-4.110220	-0.257266	-0.462380
N	-1.866562	-0.217905	-0.703047
N	3.436524	-0.509186	1.787639
N	2.638320	0.687883	-1.028954
N	4.627117	-1.653857	0.423825
N	3.794269	-1.621987	2.404236
N	4.504111	-2.293081	1.584333
C	-7.638325	0.318756	-0.145536
C	-8.158416	1.528619	-0.908171
C	-8.319725	-0.945274	-0.648301
C	-7.836785	0.524579	1.349083
C	-5.356118	-0.567724	-0.003112
C	-2.895863	-0.862639	-0.169777
C	-0.634882	-0.674375	-0.511837
C	3.771383	0.501705	-0.471087
C	4.909554	1.347478	-0.860535
C	0.430986	0.141670	-1.182398
C	-2.739953	-2.016730	0.598591
C	3.949409	-0.539286	0.555779
C	-0.370319	-1.817380	0.225955
C	-1.452404	-2.481158	0.785509
C	6.166035	1.159996	-0.285758
C	4.743212	2.370700	-1.800161
C	7.233204	1.971496	-0.646041
C	5.808518	3.178206	-2.152280
C	7.060159	2.981671	-1.578197
C	2.554323	0.454585	2.409248
H	-7.672606	2.447594	-0.576590
H	-9.228921	1.636905	-0.737946
H	-8.000061	1.422451	-1.982342
H	-8.106200	-1.113465	-1.704937
H	-8.034074	-1.833855	-0.088927
H	-9.398999	-0.827971	-0.545929
H	-7.264067	1.381314	1.707462
H	-7.565128	-0.347764	1.940022
H	-8.890324	0.731898	1.538968
H	-4.027229	0.564896	-1.045028
H	0.472514	-0.102763	-2.249137
H	0.189821	1.202868	-1.090204
H	-3.575955	-2.537576	1.032928
H	0.631039	-2.197160	0.358817
H	-1.291160	-3.375040	1.373340
H	6.331784	0.382418	0.447250
H	3.775801	2.540380	-2.252204
H	8.201674	1.808833	-0.192388
H	5.661689	3.968372	-2.876528
H	7.891586	3.615893	-1.855722
H	2.644039	1.407089	1.896409
H	1.525083	0.107172	2.359801
H	2.847082	0.585570	3.446280

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	1.460345
O1	C15	1.324389
O2	C20	1.418658
O2	N7	1.350210
O3	C15	1.212185
N4	H40	1.011097
N4	C15	1.363662
N4	C16	1.388076
N5	C17	1.327389
N5	C16	1.326469
N6	N9	1.321552
N6	C30	1.446904
N6	C22	1.334704
N7	C18	1.276601
N8	C22	1.311094
N8	N10	1.330608
N9	N10	1.275337
C11	C14	1.521721
C11	C12	1.521800
C11	C13	1.521463
C12	H31	1.091088
C12	H32	1.089350
C12	H33	1.090959
C13	H35	1.088151
C13	H36	1.090446
C13	H34	1.091037
C14	H38	1.088112
C14	H39	1.090404
C14	H37	1.091071
C16	C21	1.395214
C17	C23	1.385926
C17	C20	1.500552
C18	C22	1.473027
C18	C19	1.470522
C19	C25	1.394368
C19	C26	1.399125
C20	H42	1.092155
C20	H41	1.095173
C21	C24	1.381454
C21	H43	1.076489
C23	C24	1.387303
C23	H44	1.079168
C24	H45	1.081929
C25	C27	1.388231
C25	H46	1.081388
C26	C28	1.382364
C26	H47	1.081211
C27	H48	1.081755
C27	C29	1.385393
C28	C29	1.390972
C28	H49	1.081876
C29	H50	1.081910
C30	H53	1.085495
C30	H52	1.087417
C30	H51	1.085503

Solvation input


CPCM Dielectric	-0.04542824Eh
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	-1384.99744739	Eh
Nuclear Repulsion	2707.87002584	Eh
Electronic Energy	-4092.86747324	Eh
One Electron Energy	-7264.80981749	Eh
Two Electron Energy	3171.94234425	Eh
Potential Energy	-2764.20998532	Eh
Kinetic Energy	1379.21253793	Eh
Virial Ratio	2.00419436
Dispersion correction	-0.024761824	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-39.85487	38.17836	-1.67652
y	11.38660	-8.11292	3.27368
z	-0.18949	0.01661	-0.17288
μ [Debye]			9.35904

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.99744739	Eh
Final Single Point Energy	-1385.02220922
CPCM Dielectric	-0.04542824	Eh
Nuclear Repulsion	2707.87002584	Eh
Dispersion correction	-0.024761824	Eh

Report data

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