picarbutrazox_Z_CONF229_water

Title:	picarbutrazox_Z_CONF229_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/400820
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_CONF229_water
O	-5.501594	0.869078	0.253843
O	1.694547	-1.483564	-1.604955
O	-4.649026	-0.145057	2.089311
N	-3.617546	-0.221957	0.052228
N	-1.667410	-1.036340	-0.748708
N	4.663604	-1.466933	-1.755066
N	1.823706	-0.220226	-1.128275
N	4.569279	-1.568196	0.382030
N	5.552642	-2.359399	-1.357052
N	5.486308	-2.410948	-0.083931
C	-6.699967	1.421402	0.880962
C	-7.601532	0.310628	1.400303
C	-6.330974	2.420666	1.967502
C	-7.379508	2.144551	-0.272798
C	-4.607239	0.148162	0.913754
C	-2.451263	-0.926881	0.319522
C	-0.512710	-1.677880	-0.644023
C	2.985533	0.029066	-0.665855
C	3.248948	1.350415	-0.079170
C	0.328301	-1.750312	-1.888510
C	-2.104282	-1.459135	1.559972
C	4.052356	-0.984116	-0.671570
C	-0.077092	-2.250496	0.542352
C	-0.896465	-2.128551	1.651393
C	2.191258	2.179739	0.304115
C	4.558396	1.797179	0.091913
C	2.443611	3.430410	0.838172
C	4.805792	3.052444	0.628541
C	3.751801	3.872317	1.001536
C	4.440801	-1.177430	-3.154881
H	-7.805043	-0.426772	0.622521
H	-8.556050	0.743817	1.700209
H	-7.190480	-0.202025	2.267271
H	-5.886737	1.955257	2.844621
H	-5.642578	3.177064	1.587995
H	-7.235411	2.934658	2.294123
H	-7.636037	1.457278	-1.080213
H	-6.744436	2.933492	-0.678527
H	-8.301848	2.606669	0.077178
H	-3.697301	0.093080	-0.905187
H	0.322993	-2.758238	-2.306214
H	-0.052914	-1.063155	-2.646626
H	-2.738006	-1.360383	2.424333
H	0.869167	-2.770723	0.600706
H	-0.597203	-2.555645	2.599347
H	1.169893	1.841594	0.193203
H	5.396304	1.177322	-0.200029
H	1.616537	4.061674	1.134711
H	5.826610	3.387678	0.753469
H	3.945821	4.850105	1.421969
H	4.013002	-0.184167	-3.251913
H	5.393014	-1.201672	-3.674979
H	3.767504	-1.910898	-3.590755

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	C15	1.324792
O1	C11	1.460972
O2	N7	1.356440
O2	C20	1.420629
O3	C15	1.212294
N4	C15	1.363344
N4	H40	1.011065
N4	C16	1.388733
N5	C17	1.325090
N5	C16	1.329482
N6	C30	1.446698
N6	N9	1.321098
N6	C22	1.334429
N7	C18	1.275077
N8	N10	1.329772
N8	C22	1.310890
N9	N10	1.275890
C11	C12	1.521957
C11	C14	1.521802
C11	C13	1.521596
C12	H32	1.090276
C12	H31	1.090926
C12	H33	1.087847
C13	H35	1.090895
C13	H34	1.087791
C13	H36	1.090356
C14	H38	1.091036
C14	H39	1.089379
C14	H37	1.090903
C16	C21	1.393702
C17	C23	1.387493
C17	C20	1.503760
C18	C19	1.469541
C18	C22	1.471286
C19	C26	1.394102
C19	C25	1.397639
C20	H42	1.091902
C20	H41	1.091064
C21	C24	1.383943
C21	H43	1.076326
C23	C24	1.384274
C23	H44	1.081410
C24	H45	1.081935
C25	H46	1.081587
C25	C27	1.383140
C26	C28	1.387395
C26	H47	1.082378
C27	C29	1.390443
C27	H48	1.081888
C28	C29	1.386439
C28	H49	1.081692
C29	H50	1.081886
C30	H51	1.085817
C30	H52	1.085265
C30	H53	1.086872

Solvation input


CPCM Dielectric	-0.04827916Eh
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	-1384.99840343	Eh
Nuclear Repulsion	2773.97034376	Eh
Electronic Energy	-4158.96874720	Eh
One Electron Energy	-7397.80411182	Eh
Two Electron Energy	3238.83536462	Eh
Potential Energy	-2764.22748433	Eh
Kinetic Energy	1379.22908090	Eh
Virial Ratio	2.00418301
Dispersion correction	-0.025167060	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-36.79675	35.16484	-1.63191
y	16.08470	-14.10834	1.97635
z	1.73209	-4.14686	-2.41477
μ [Debye]			8.95068

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.99840343	Eh
Final Single Point Energy	-1385.0235705
CPCM Dielectric	-0.04827916	Eh
Nuclear Repulsion	2773.97034376	Eh
Dispersion correction	-0.025167060	Eh

Report data

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