Benzpyrimoxan_CONF54_water

Title:	Benzpyrimoxan_CONF54_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352178
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H15F3N2O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

39
Benzpyrimoxan_CONF54_water
F	-5.473618	1.605499	0.748616
F	-5.364036	1.699941	-1.398185
F	-4.098427	2.956076	-0.199369
O	4.059769	0.928706	1.075398
O	2.820344	0.796686	-0.875844
O	0.813099	-1.357207	-0.023239
N	2.071281	-3.263721	0.139870
N	4.387642	-3.120885	0.588061
C	2.943254	0.365160	0.454875
C	3.781672	2.921427	-0.260110
C	3.955238	2.348194	1.134250
C	2.630554	2.206874	-0.944188
C	3.085723	-1.127091	0.434884
C	1.978710	-1.950210	0.178623
C	4.275285	-1.788884	0.628762
C	-0.364098	-2.162247	-0.185829
C	-1.511946	-1.202064	-0.219158
C	-2.042498	-0.771823	-1.428130
C	-2.026459	-0.690250	0.967966
C	-3.568777	0.670467	-0.267636
C	-3.068070	0.160935	-1.458142
C	-3.049233	0.241262	0.949379
C	3.275443	-3.781650	0.346407
C	-4.628336	1.725331	-0.282151
H	2.037875	0.657773	1.015202
H	3.576373	3.991458	-0.199603
H	4.700698	2.792915	-0.836593
H	3.104536	2.628773	1.768635
H	4.863260	2.711792	1.613347
H	2.561802	2.466469	-2.000097
H	1.678742	2.477133	-0.468487
H	-0.458959	-2.858742	0.648507
H	-0.301597	-2.736738	-1.111156
H	5.186589	-1.241241	0.830896
H	-1.653709	-1.165991	-2.358481
H	-1.626730	-1.022946	1.917704
H	-3.461931	0.479654	-2.413556
H	-3.430874	0.624228	1.886401
H	3.341285	-4.862314	0.314489

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
F1	C24	1.338410
F2	C24	1.336948
F3	C24	1.342531
O4	C11	1.424548
O4	C9	1.396151
O5	C12	1.424543
O5	C9	1.404327
O6	C14	1.323272
O6	C16	1.435381
N7	C14	1.317339
N7	C23	1.326994
N8	C15	1.337351
N8	C23	1.316052
C9	H25	1.104219
C9	C13	1.499170
C10	H26	1.091226
C10	H27	1.092454
C10	C12	1.517769
C10	C11	1.517551
C11	H28	1.097662
C11	H29	1.089147
C12	H30	1.089523
C12	H31	1.097851
C13	C14	1.403094
C13	C15	1.374997
C15	H34	1.082241
C16	H32	1.090972
C16	C17	1.496869
C16	H33	1.090952
C17	C18	1.388599
C17	C19	1.391381
C18	C21	1.386628
C18	H35	1.082626
C19	H36	1.082808
C19	C22	1.383520
C20	C21	1.388393
C20	C22	1.391139
C20	C24	1.495197
C21	H37	1.081445
C22	H38	1.081815
C23	H39	1.083138

Solvation input


CPCM Dielectric	-0.03256848Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1253.60120270	Eh
Nuclear Repulsion	2055.38925378	Eh
Electronic Energy	-3308.99045647	Eh
One Electron Energy	-5802.04295240	Eh
Two Electron Energy	2493.05249593	Eh
Potential Energy	-2502.31467952	Eh
Kinetic Energy	1248.71347683	Eh
Virial Ratio	2.00391421
Dispersion correction	-0.016322909	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	32.25695	-32.67680	-0.41986
y	-1.40642	2.31830	0.91189
z	1.42625	-1.19704	0.22921
μ [Debye]			2.61737

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1253.6012027	Eh
Final Single Point Energy	-1253.6175256
CPCM Dielectric	-0.03256848	Eh
Nuclear Repulsion	2055.38925378	Eh
Dispersion correction	-0.016322909	Eh

Report data

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