Benzpyrimoxan_CONF30_octanol

Title:	Benzpyrimoxan_CONF30_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352220
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_CONF30_octanol
F	-5.761556	1.268040	0.329952
F	-4.814964	2.105851	-1.411435
F	-4.337588	2.865945	0.540209
O	2.628325	0.748382	-1.052890
O	2.926848	0.682207	1.245302
O	1.006727	-1.302938	0.295177
N	2.107798	-3.291246	0.097785
N	4.440244	-3.351043	-0.251648
C	3.392642	0.244072	0.003646
C	2.155216	2.733702	0.237491
C	2.639729	2.169984	-1.085476
C	2.956893	2.098407	1.357842
C	3.324358	-1.250756	-0.026899
C	2.130174	-1.974873	0.124435
C	4.450773	-2.016637	-0.215379
C	-0.227787	-2.010300	0.326850
C	-1.340092	-1.009562	0.222483
C	-1.211468	0.157525	-0.527031
C	-2.552814	-1.279454	0.843558
C	-3.486699	0.752608	-0.022435
C	-2.275181	1.034056	-0.645588
C	-3.625115	-0.409022	0.722760
C	3.262927	-3.915523	-0.089747
C	-4.602984	1.739222	-0.139409
H	4.443284	0.563156	-0.126296
H	2.282832	3.818072	0.252540
H	1.090501	2.523859	0.370702
H	3.655343	2.529834	-1.301210
H	1.998805	2.470618	-1.914278
H	2.550008	2.344813	2.338657
H	3.996154	2.454492	1.329035
H	-0.313706	-2.587046	1.250960
H	-0.282461	-2.716059	-0.506476
H	5.413862	-1.533850	-0.346942
H	-0.280734	0.394863	-1.024890
H	-2.668037	-2.179053	1.435858
H	-2.148033	1.936203	-1.230910
H	-4.553885	-0.648827	1.222266
H	3.225025	-4.998645	-0.107642

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	1.335890
F2	C24	1.340672
F3	C24	1.342319
O4	C11	1.422021
O4	C9	1.398134
O5	C12	1.420982
O5	C9	1.396652
O6	C16	1.423162
O6	C14	1.320145
N7	C23	1.326353
N7	C14	1.316833
N8	C23	1.315646
N8	C15	1.334940
C9	H25	1.105689
C9	C13	1.496699
C10	H26	1.091957
C10	C11	1.517489
C10	C12	1.517060
C10	H27	1.093342
C11	H29	1.089990
C11	H28	1.098865
C12	H31	1.098949
C12	H30	1.090078
C13	C14	1.404750
C13	C15	1.375103
C15	H34	1.085326
C16	C17	1.499864
C16	H33	1.093397
C16	H32	1.092702
C17	C18	1.392985
C17	C19	1.388982
C18	H35	1.081877
C18	C21	1.383419
C19	C22	1.386389
C19	H36	1.083224
C20	C24	1.494384
C20	C21	1.391154
C20	C22	1.387032
C21	H37	1.082884
C22	H38	1.081493
C23	H39	1.083933

Solvation input


CPCM Dielectric	-0.02868633Eh
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	-1253.60596549	Eh
Nuclear Repulsion	2091.05533991	Eh
Electronic Energy	-3344.66130539	Eh
One Electron Energy	-5873.64995849	Eh
Two Electron Energy	2528.98865309	Eh
Potential Energy	-2502.32815100	Eh
Kinetic Energy	1248.72218552	Eh
Virial Ratio	2.00391102
Dispersion correction	-0.017681986	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	31.49377	-30.70042	0.79334
y	-1.60343	2.44215	0.83872
z	1.71181	-1.58530	0.12651
μ [Debye]			2.95204

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1253.60596549	Eh
Final Single Point Energy	-1253.62364747
CPCM Dielectric	-0.02868633	Eh
Nuclear Repulsion	2091.05533991	Eh
Dispersion correction	-0.017681986	Eh

Report data

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