Benzpyrimoxan_CONF14_octanol

Title:	Benzpyrimoxan_CONF14_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352233
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_CONF14_octanol
F	-6.035401	0.084481	-0.257860
F	-5.097368	1.766350	0.697884
F	-5.047114	-0.167558	1.633372
O	3.486183	1.645161	0.797626
O	4.732872	0.017789	-0.272135
O	1.162728	-0.448089	-1.482877
N	0.716209	-1.961980	0.170836
N	2.031700	-2.038728	2.126923
C	3.466029	0.594703	-0.125033
C	5.756733	2.160933	0.155713
C	4.351976	2.691184	0.375356
C	5.686690	0.952474	-0.759557
C	2.554068	-0.472544	0.400871
C	1.456064	-0.979366	-0.302219
C	2.781508	-1.054900	1.631060
C	0.007006	-0.913595	-2.174718
C	-1.275332	-0.540271	-1.485229
C	-1.436646	0.706330	-0.891597
C	-2.334228	-1.440679	-1.459583
C	-3.682060	0.137651	-0.252988
C	-2.629234	1.042821	-0.270199
C	-3.533462	-1.107069	-0.854879
C	1.041477	-2.447177	1.358698
C	-4.961516	0.459954	0.449927
H	3.123800	0.976643	-1.100862
H	6.383869	2.934862	-0.291976
H	6.207556	1.883674	1.111888
H	3.967131	3.141948	-0.550048
H	4.325280	3.456326	1.151621
H	6.641537	0.429145	-0.813762
H	5.418873	1.262679	-1.779238
H	0.059888	-1.992181	-2.335483
H	0.066525	-0.428873	-3.149966
H	3.606926	-0.720458	2.250173
H	-0.629676	1.428309	-0.898472
H	-2.219704	-2.419746	-1.908064
H	-2.720183	2.016129	0.192699
H	-4.337820	-1.831643	-0.845103
H	0.422693	-3.254005	1.735061

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	1.339840
F2	C24	1.336641
F3	C24	1.342252
O4	C11	1.421996
O4	C9	1.398273
O5	C12	1.421614
O5	C9	1.399771
O6	C14	1.327499
O6	C16	1.425143
N7	C23	1.323719
N7	C14	1.317838
N8	C23	1.318158
N8	C15	1.332670
C9	C13	1.499088
C9	H25	1.102380
C10	C12	1.517563
C10	C11	1.517482
C10	H27	1.092879
C10	H26	1.092104
C11	H29	1.090295
C11	H28	1.098939
C12	H31	1.098955
C12	H30	1.090204
C13	C15	1.379939
C13	C14	1.398863
C15	H34	1.084651
C16	H33	1.090691
C16	H32	1.091783
C16	C17	1.503049
C17	C19	1.390199
C17	C18	1.390121
C18	H35	1.082821
C18	C21	1.386228
C19	C22	1.383880
C19	H36	1.082970
C20	C24	1.494984
C20	C21	1.388550
C20	C22	1.390569
C21	H37	1.081607
C22	H38	1.082633
C23	H39	1.084211

Solvation input


CPCM Dielectric	-0.02740010Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1253.60512833	Eh
Nuclear Repulsion	2068.21542072	Eh
Electronic Energy	-3321.82054905	Eh
One Electron Energy	-5827.96933504	Eh
Two Electron Energy	2506.14878599	Eh
Potential Energy	-2502.32222544	Eh
Kinetic Energy	1248.71709711	Eh
Virial Ratio	2.00391444
Dispersion correction	-0.017267321	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	43.62646	-41.95684	1.66962
y	4.90034	-3.86455	1.03579
z	-8.65600	6.52277	-2.13323
μ [Debye]			7.37173

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1253.60512833	Eh
Final Single Point Energy	-1253.62239565
CPCM Dielectric	-0.0274001	Eh
Nuclear Repulsion	2068.21542072	Eh
Dispersion correction	-0.017267321	Eh

Report data

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