Benzpyrimoxan_CONF29_water

Title:	Benzpyrimoxan_CONF29_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352189
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_CONF29_water
F	-4.387401	2.723566	0.744708
F	-5.647320	0.982103	0.672972
F	-5.156807	2.026942	-1.138848
O	3.149570	0.698930	-1.060614
O	2.446004	0.808021	1.151878
O	1.080442	-1.263269	-0.379924
N	2.142505	-3.254710	-0.005054
N	4.396998	-3.299251	0.710101
C	3.389133	0.285428	0.256511
C	2.207551	2.764652	-0.247330
C	3.204752	2.115962	-1.187826
C	2.444175	2.232666	1.153335
C	3.317195	-1.208156	0.297833
C	2.163558	-1.937746	-0.033454
C	4.404532	-1.963906	0.665172
C	-0.150055	-1.947727	-0.580249
C	-1.270740	-0.957656	-0.455103
C	-2.485589	-1.242162	-1.074034
C	-1.161167	0.196671	0.310394
C	-3.456969	0.745507	-0.140600
C	-3.574032	-0.404180	-0.916547
C	-2.247030	1.045947	0.465753
C	3.259915	-3.867254	0.367012
C	-4.653628	1.622292	0.036645
H	4.397992	0.613208	0.563610
H	2.332492	3.848731	-0.259689
H	1.186052	2.545283	-0.568892
H	4.220194	2.470085	-0.965970
H	2.991571	2.347123	-2.230955
H	1.661316	2.544477	1.843893
H	3.402227	2.602597	1.541967
H	-0.275968	-2.735558	0.165776
H	-0.161329	-2.423002	-1.563874
H	5.330695	-1.472565	0.942351
H	-2.584030	-2.131496	-1.684408
H	-0.233384	0.450497	0.803145
H	-4.507382	-0.652833	-1.405891
H	-2.128218	1.934560	1.070028
H	3.224478	-4.949657	0.386991

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	1.336052
F2	C24	1.342452
F3	C24	1.341162
O4	C11	1.423800
O4	C9	1.401140
O5	C12	1.424647
O5	C9	1.401527
O6	C16	1.422229
O6	C14	1.322158
N7	C23	1.327497
N7	C14	1.317438
N8	C23	1.316547
N8	C15	1.336122
C9	H25	1.104331
C9	C13	1.495886
C10	H26	1.091325
C10	C12	1.516859
C10	C11	1.516490
C10	H27	1.093154
C11	H28	1.098064
C11	H29	1.089495
C12	H30	1.089479
C12	H31	1.098065
C13	C14	1.404611
C13	C15	1.374190
C15	H34	1.084446
C16	C17	1.500612
C16	H32	1.092284
C16	H33	1.092489
C17	C19	1.389411
C17	C18	1.392795
C18	C21	1.382651
C18	H35	1.083126
C19	C22	1.387265
C19	H36	1.080746
C20	C22	1.386319
C20	C24	1.494042
C20	C21	1.391969
C21	H37	1.082787
C22	H38	1.081156
C23	H39	1.083167

Solvation input


CPCM Dielectric	-0.03411538Eh
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	-1253.59995707	Eh
Nuclear Repulsion	2091.34934243	Eh
Electronic Energy	-3344.94929950	Eh
One Electron Energy	-5874.41335387	Eh
Two Electron Energy	2529.46405437	Eh
Potential Energy	-2502.30897303	Eh
Kinetic Energy	1248.70901596	Eh
Virial Ratio	2.00391680
Dispersion correction	-0.017834200	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	32.11569	-31.17744	0.93825
y	-0.52013	1.49871	0.97859
z	-1.40906	1.23138	-0.17769
μ [Debye]			3.47542

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1253.59995707	Eh
Final Single Point Energy	-1253.61779127
CPCM Dielectric	-0.03411538	Eh
Nuclear Repulsion	2091.34934243	Eh
Dispersion correction	-0.017834200	Eh

Report data

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