Benzpyrimoxan_CONF9_water

Title:	Benzpyrimoxan_CONF9_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352172
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_CONF9_water
F	-4.449985	0.646673	-1.973896
F	-5.092085	1.862342	-0.324574
F	-5.600906	-0.225345	-0.381296
O	2.545543	1.291109	-0.817585
O	4.154044	0.419098	0.609666
O	1.454170	-0.360472	1.369293
N	0.995660	-2.409996	0.456863
N	2.194681	-3.189612	-1.426007
C	3.449312	0.245222	-0.587447
C	4.005896	2.815171	0.351095
C	3.198344	2.553620	-0.904871
C	4.911761	1.625305	0.603137
C	2.676298	-1.034168	-0.512750
C	1.685341	-1.287827	0.448367
C	2.875958	-2.041105	-1.427773
C	0.295050	-0.472509	2.189205
C	-0.971564	-0.198518	1.427374
C	-2.169600	-0.746309	1.869661
C	-0.982585	0.629404	0.309072
C	-3.356670	0.330346	0.082531
C	-3.359286	-0.481030	1.209417
C	-2.163911	0.887658	-0.363481
C	1.287431	-3.304970	-0.477994
C	-4.622846	0.645943	-0.645350
H	4.164826	0.194745	-1.427489
H	4.602896	3.720637	0.229200
H	3.339621	2.970071	1.203288
H	3.851082	2.573227	-1.787450
H	2.418211	3.299999	-1.050001
H	5.408036	1.690137	1.570913
H	5.689227	1.570951	-0.170527
H	0.436536	0.283677	2.962099
H	0.249773	-1.443636	2.683491
H	3.619613	-1.917396	-2.207248
H	-2.177548	-1.396794	2.735499
H	-0.069866	1.077740	-0.058388
H	-4.273710	-0.924888	1.578592
H	-2.138829	1.528226	-1.235396
H	0.715342	-4.224387	-0.451973

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	1.339745
F2	C24	1.342650
F3	C24	1.336214
O4	C11	1.423974
O4	C9	1.401300
O5	C9	1.399986
O5	C12	1.424469
O6	C14	1.327227
O6	C16	1.424208
N7	C23	1.326675
N7	C14	1.317192
N8	C23	1.317247
N8	C15	1.335369
C9	C13	1.496653
C9	H25	1.104617
C10	H26	1.091392
C10	C12	1.516541
C10	H27	1.092771
C10	C11	1.515915
C11	H28	1.097906
C11	H29	1.089381
C12	H30	1.089533
C12	H31	1.098164
C13	C14	1.403597
C13	C15	1.375156
C15	H34	1.084393
C16	C17	1.503253
C16	H33	1.090622
C16	H32	1.090505
C17	C19	1.391465
C17	C18	1.389598
C18	H35	1.082991
C18	C21	1.386235
C19	H36	1.081244
C19	C22	1.383674
C20	C22	1.390035
C20	C24	1.494193
C20	C21	1.388600
C21	H37	1.081421
C22	H38	1.082216
C23	H39	1.083185

Solvation input


CPCM Dielectric	-0.03468245Eh
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	-1253.59975934	Eh
Nuclear Repulsion	2111.65151590	Eh
Electronic Energy	-3365.25127524	Eh
One Electron Energy	-5915.52724977	Eh
Two Electron Energy	2550.27597453	Eh
Potential Energy	-2502.31617457	Eh
Kinetic Energy	1248.71641523	Eh
Virial Ratio	2.00391069
Dispersion correction	-0.018026632	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	38.58416	-36.63663	1.94753
y	6.39846	-4.96998	1.42848
z	6.73355	-5.96158	0.77197
μ [Debye]			6.44503

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1253.59975934	Eh
Final Single Point Energy	-1253.61778597
CPCM Dielectric	-0.03468245	Eh
Nuclear Repulsion	2111.6515159	Eh
Dispersion correction	-0.018026632	Eh

Report data

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