Benzpyrimoxan_CONF19_octanol

Title:	Benzpyrimoxan_CONF19_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352228
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_CONF19_octanol
F	-6.005675	0.208411	-0.582713
F	-5.148876	1.801066	0.579075
F	-5.233584	-0.194357	1.379001
O	4.156536	1.209764	1.227569
O	4.217757	0.221608	-0.860704
O	1.255425	-0.337656	-1.271817
N	0.788929	-1.970672	0.261139
N	2.052549	-2.140131	2.245045
C	3.403375	0.710399	0.168564
C	5.883718	1.878239	-0.323885
C	4.978510	2.296372	0.821083
C	5.035048	1.245633	-1.411641
C	2.567738	-0.436204	0.656561
C	1.514086	-0.940671	-0.118301
C	2.785104	-1.097138	1.845150
C	0.140619	-0.778130	-2.040251
C	-1.178926	-0.437300	-1.406232
C	-1.372491	0.771975	-0.748418
C	-2.243391	-1.325290	-1.511785
C	-3.669009	0.203801	-0.330594
C	-2.607897	1.090795	-0.206293
C	-3.483466	-1.008916	-0.985697
C	1.095785	-2.523045	1.427008
C	-5.008413	0.510978	0.259254
H	2.759801	1.517490	-0.226283
H	6.414056	2.747971	-0.716996
H	6.633297	1.165365	0.029251
H	4.348911	3.143921	0.516737
H	5.549014	2.605130	1.697026
H	5.647334	0.779563	-2.184253
H	4.407516	2.006131	-1.897196
H	0.208758	-1.848402	-2.243395
H	0.246074	-0.253720	-2.990913
H	3.572691	-0.780705	2.517778
H	-0.559677	1.480703	-0.650839
H	-2.103533	-2.276692	-2.010125
H	-2.727510	2.037226	0.303412
H	-4.294908	-1.719238	-1.081937
H	0.498085	-3.376325	1.727131

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	1.339771
F2	C24	1.336541
F3	C24	1.342398
O4	C11	1.421826
O4	C9	1.392160
O5	C9	1.400545
O5	C12	1.421310
O6	C14	1.327076
O6	C16	1.423833
N7	C23	1.326095
N7	C14	1.315572
N8	C23	1.315753
N8	C15	1.335810
C9	C13	1.500376
C9	H25	1.105209
C10	H27	1.093052
C10	H26	1.091892
C10	C12	1.517776
C10	C11	1.518285
C11	H29	1.089992
C11	H28	1.098800
C12	H31	1.099053
C12	H30	1.090433
C13	C15	1.377253
C13	C14	1.401813
C15	H34	1.082983
C16	H33	1.090818
C16	C17	1.503112
C16	H32	1.091509
C17	C19	1.390235
C17	C18	1.390156
C18	C21	1.386281
C18	H35	1.082813
C19	H36	1.083083
C19	C22	1.383708
C20	C21	1.388585
C20	C24	1.495420
C20	C22	1.390780
C21	H37	1.081591
C22	H38	1.082708
C23	H39	1.084161

Solvation input


CPCM Dielectric	-0.02780430Eh
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	-1253.60626587	Eh
Nuclear Repulsion	2069.05527121	Eh
Electronic Energy	-3322.66153708	Eh
One Electron Energy	-5829.61934585	Eh
Two Electron Energy	2506.95780877	Eh
Potential Energy	-2502.31750458	Eh
Kinetic Energy	1248.71123870	Eh
Virial Ratio	2.00392006
Dispersion correction	-0.017249215	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	43.79888	-42.25817	1.54071
y	4.97231	-3.58694	1.38537
z	-7.79121	5.98900	-1.80221
μ [Debye]			6.98000

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1253.60626587	Eh
Final Single Point Energy	-1253.62351509
CPCM Dielectric	-0.0278043	Eh
Nuclear Repulsion	2069.05527121	Eh
Dispersion correction	-0.017249215	Eh

Report data

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