picarbutrazox_E_CONF432_water

Title:	picarbutrazox_E_CONF432_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401152
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_CONF432_water
O	-3.611598	3.092407	-0.787503
O	2.655977	0.165924	-0.230085
O	-3.878630	1.425964	-2.295090
N	-1.842532	1.965356	-1.411855
N	0.266273	1.175118	-1.619155
N	1.754800	-3.882483	0.319458
N	2.451654	-1.161001	-0.113995
N	2.393217	-3.686039	2.357251
N	1.709691	-5.080891	0.878710
N	2.089930	-4.948966	2.089450
C	-5.005781	3.528106	-0.739930
C	-5.904121	2.417947	-0.215339
C	-4.964564	4.675829	0.257999
C	-5.459500	4.043081	-2.098088
C	-3.190601	2.105756	-1.564558
C	-0.984742	1.075754	-2.046118
C	1.198766	0.389230	-2.148707
C	2.413274	-1.583306	1.088868
C	2.597180	-0.770865	2.310307
C	2.588963	0.544604	-1.602978
C	-1.368196	0.174998	-3.043773
C	2.185321	-3.014049	1.246104
C	0.921375	-0.538742	-3.136830
C	-0.389035	-0.634172	-3.584687
C	3.776147	-0.058336	2.515681
C	1.582587	-0.717710	3.262630
C	3.937640	0.696129	3.667681
C	1.743284	0.048505	4.407229
C	2.921094	0.754376	4.612462
C	1.363072	-3.700564	-1.064251
H	-6.019757	1.594775	-0.916588
H	-6.896352	2.828433	-0.027810
H	-5.529096	2.021505	0.729057
H	-4.616774	4.343061	1.237036
H	-4.313193	5.480769	-0.085701
H	-5.965067	5.088357	0.382520
H	-4.766962	4.790906	-2.486824
H	-6.431013	4.524479	-1.984194
H	-5.572208	3.255316	-2.839466
H	-1.385240	2.576817	-0.749186
H	3.305432	-0.032627	-2.191154
H	2.896245	1.590224	-1.617223
H	-2.384361	0.105989	-3.392159
H	1.702956	-1.168120	-3.539351
H	-0.652481	-1.343368	-4.358136
H	4.575700	-0.105658	1.787284
H	0.664127	-1.270192	3.106801
H	4.859472	1.240156	3.826476
H	0.948550	0.090831	5.140582
H	3.048165	1.347116	5.508781
H	2.224206	-3.448650	-1.676120
H	0.935214	-4.636124	-1.409437
H	0.618051	-2.913951	-1.141224

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	1.461452
O1	C15	1.324588
O2	C20	1.425737
O2	N7	1.347574
O3	C15	1.212097
N4	C15	1.363936
N4	C16	1.389059
N4	H40	1.011005
N5	C16	1.325598
N5	C17	1.329507
N6	N9	1.323246
N6	C30	1.449550
N6	C22	1.340969
N7	C18	1.275419
N8	C22	1.315081
N8	N10	1.326154
N9	N10	1.275883
C11	C12	1.521402
C11	C13	1.521456
C11	C14	1.521727
C12	H32	1.090040
C12	H33	1.090731
C12	H31	1.087536
C13	H35	1.091028
C13	H34	1.090966
C13	H36	1.089354
C14	H37	1.090856
C14	H38	1.090208
C14	H39	1.087620
C16	C21	1.397753
C17	C23	1.383642
C17	C20	1.501536
C18	C19	1.478443
C18	C22	1.457296
C19	C26	1.392531
C19	C25	1.392781
C20	H42	1.089930
C20	H41	1.092005
C21	H43	1.076442
C21	C24	1.380616
C23	H44	1.081207
C23	C24	1.388113
C24	H45	1.081936
C25	H46	1.082629
C25	C27	1.386507
C26	C28	1.386728
C26	H47	1.083092
C27	C29	1.389018
C27	H48	1.082107
C28	C29	1.388384
C28	H49	1.082220
C29	H50	1.082070
C30	H52	1.085121
C30	H51	1.086000
C30	H53	1.086159

Solvation input


CPCM Dielectric	-0.05055804Eh
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	-1384.99812388	Eh
Nuclear Repulsion	2805.59437126	Eh
Electronic Energy	-4190.59249514	Eh
One Electron Energy	-7461.01497406	Eh
Two Electron Energy	3270.42247892	Eh
Potential Energy	-2764.22056120	Eh
Kinetic Energy	1379.22243732	Eh
Virial Ratio	2.00418764
Dispersion correction	-0.025244252	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.88847	27.33670	-0.55177
y	24.56689	-21.86926	2.69763
z	-6.35825	4.30831	-2.04994
μ [Debye]			8.72540

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.99812388	Eh
Final Single Point Energy	-1385.02336814
CPCM Dielectric	-0.05055804	Eh
Nuclear Repulsion	2805.59437126	Eh
Dispersion correction	-0.025244252	Eh

Report data

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