Benzpyrimoxan_CONF27_water

Title:	Benzpyrimoxan_CONF27_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352191
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_CONF27_water
F	-5.660315	1.473235	-0.774763
F	-4.396591	2.878693	0.253043
F	-5.198652	1.189551	1.306973
O	3.249328	0.806011	-0.815989
O	2.398490	0.647206	1.339980
O	1.110489	-1.154474	-0.605064
N	2.082892	-3.214802	-0.391639
N	4.246189	-3.436239	0.537268
C	3.386714	0.213815	0.445836
C	2.304446	2.776602	0.204369
C	3.345950	2.224749	-0.749696
C	2.436704	2.058097	1.533329
C	3.270880	-1.269057	0.285501
C	2.137797	-1.906581	-0.246018
C	4.293238	-2.106941	0.661473
C	-0.108636	-1.766006	-1.010097
C	-1.241403	-0.814536	-0.759397
C	-1.191934	0.167399	0.226120
C	-2.414924	-0.979063	-1.486507
C	-3.478196	0.764394	-0.228233
C	-2.302372	0.951719	0.489369
C	-3.531834	-0.203158	-1.222591
C	3.138087	-3.912660	0.009819
C	-4.681328	1.575109	0.129072
H	4.380293	0.462636	0.858791
H	2.454340	3.848617	0.342850
H	1.301712	2.631237	-0.205604
H	4.352805	2.514115	-0.420548
H	3.206992	2.596929	-1.764231
H	1.620746	2.304039	2.211993
H	3.378563	2.338248	2.023631
H	-0.281839	-2.685198	-0.447010
H	-0.055667	-2.036165	-2.067354
H	5.199029	-1.690235	1.087776
H	-0.293701	0.328026	0.805660
H	-2.465306	-1.729680	-2.265888
H	-2.238285	1.704234	1.265078
H	-4.430776	-0.364877	-1.801196
H	3.070870	-4.987214	-0.109261

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	1.336305
F2	C24	1.340065
F3	C24	1.343030
O4	C11	1.423569
O4	C9	1.400633
O5	C12	1.424590
O5	C9	1.401395
O6	C16	1.422775
O6	C14	1.322853
N7	C14	1.317445
N7	C23	1.327257
N8	C15	1.335917
N8	C23	1.316461
C9	H25	1.104374
C9	C13	1.496006
C10	H26	1.091266
C10	C12	1.516534
C10	C11	1.516414
C10	H27	1.093016
C11	H28	1.098102
C11	H29	1.089545
C12	H30	1.089431
C12	H31	1.098171
C13	C15	1.374271
C13	C14	1.404573
C15	H34	1.084359
C16	C17	1.500436
C16	H32	1.091778
C16	H33	1.092513
C17	C18	1.392080
C17	C19	1.390291
C18	H35	1.080967
C18	C21	1.384749
C19	C22	1.385340
C19	H36	1.083235
C20	C24	1.494139
C20	C21	1.390182
C20	C22	1.388446
C21	H37	1.082640
C22	H38	1.081219
C23	H39	1.083219

Solvation input


CPCM Dielectric	-0.03393991Eh
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	-1253.59953981	Eh
Nuclear Repulsion	2089.27383826	Eh
Electronic Energy	-3342.87337807	Eh
One Electron Energy	-5870.29447146	Eh
Two Electron Energy	2527.42109339	Eh
Potential Energy	-2502.30831593	Eh
Kinetic Energy	1248.70877613	Eh
Virial Ratio	2.00391666
Dispersion correction	-0.017716676	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	32.59174	-31.60689	0.98485
y	-0.10323	1.09951	0.99628
z	-1.00122	0.84112	-0.16010
μ [Debye]			3.58397

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1253.59953981	Eh
Final Single Point Energy	-1253.61725648
CPCM Dielectric	-0.03393991	Eh
Nuclear Repulsion	2089.27383826	Eh
Dispersion correction	-0.017716676	Eh

Report data

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