diflufenican_CONF49_octanol

Title:	diflufenican_CONF49_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/358178
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H11F5N2O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

39
diflufenican_CONF49_octanol
H	-1.778944	-0.938873	0.976992
C	-2.500122	-0.684983	0.210543
C	-3.724098	-1.335302	0.118918
C	-4.031490	-2.454377	1.064824
C	-4.631862	-0.991195	-0.873412
C	-4.297012	0.000394	-1.783575
C	-3.075642	0.650348	-1.714902
H	-2.823520	1.405118	-2.446271
C	-2.188351	0.304452	-0.705749
O	-0.930657	0.841060	-0.606744
F	-5.339860	-2.559181	1.319107
F	-3.412924	-2.308801	2.241168
F	-3.637560	-3.637980	0.570633
H	-4.996817	0.268876	-2.563454
H	1.881870	4.308669	-0.898481
C	0.867831	3.939593	-0.816246
C	0.640954	2.575038	-0.710767
C	-0.698985	2.170388	-0.641204
N	-1.711815	2.998963	-0.613533
C	-1.469754	4.303656	-0.685175
H	-2.335824	4.953921	-0.649288
C	-0.196880	4.827089	-0.800686
H	-0.040635	5.893908	-0.870833
H	-5.590517	-1.485580	-0.954809
C	1.829448	1.669691	-0.716234
O	2.796314	1.920040	-1.413935
N	1.794532	0.619165	0.132563
F	5.980851	-2.897522	0.781608
C	4.959634	-2.049346	0.616790
C	3.738153	-2.535407	0.194290
H	3.599032	-3.589664	-0.003748
C	2.699274	-1.635291	0.015898
H	1.735959	-1.989130	-0.328390
C	2.865728	-0.280914	0.274201
C	4.108876	0.150834	0.719752
F	4.279875	1.439605	1.016436
C	5.172624	-0.711373	0.885440
H	6.133150	-0.349991	1.229462
H	0.957222	0.427124	0.661961

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
H1	C2	1.082590
C2	C3	1.389038
C2	C9	1.384115
C3	C5	1.388223
C3	C4	1.497183
C4	F13	1.341761
C4	F12	1.337012
C4	F11	1.336965
C5	C6	1.387000
C5	H24	1.081694
C6	C7	1.385244
C6	H14	1.081675
C7	H8	1.080807
C7	C9	1.387559
C9	O10	1.370965
O10	C18	1.349805
H15	C16	1.082245
C16	C22	1.386182
C16	C17	1.387303
C17	C25	1.494055
C17	C18	1.401434
C18	N19	1.308865
N19	C20	1.328890
C20	C22	1.381135
C20	H21	1.083610
C22	H23	1.080479
C25	N27	1.351029
C25	O26	1.218315
N27	H39	1.009074
N27	C34	1.406295
F28	C29	1.337704
C29	C37	1.381199
C29	C30	1.380861
C30	H31	1.081680
C30	C32	1.386110
C32	C34	1.388800
C32	H33	1.082456
C34	C35	1.389366
C35	F36	1.333489
C35	C37	1.379280
C37	H38	1.082385

Solvation input


CPCM Dielectric	-0.03282035Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
H	1.2000
C	1.8500
O	1.6280
F	1.7300
N	1.8900

Total SCF energy

	Value	Units
Total Energy	-1490.02374560	Eh
Nuclear Repulsion	2510.11713504	Eh
Electronic Energy	-4000.14088064	Eh
One Electron Energy	-7034.41213754	Eh
Two Electron Energy	3034.27125689	Eh
Potential Energy	-2974.47790570	Eh
Kinetic Energy	1484.45416009	Eh
Virial Ratio	2.00375194
Dispersion correction	-0.017815536	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.88323	-0.49715	-1.38039
y	17.50731	-16.74447	0.76284
z	-11.06144	11.07223	0.01079
μ [Debye]			4.00888

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1490.0237456	Eh
Final Single Point Energy	-1490.04156114
CPCM Dielectric	-0.03282035	Eh
Nuclear Repulsion	2510.11713504	Eh
Dispersion correction	-0.017815536	Eh

Report data

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