diflufenican_CONF58_octanol

Title:	diflufenican_CONF58_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/358170
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_CONF58_octanol
H	-2.077912	-0.955170	-1.194965
C	-2.634280	-0.611286	-0.332892
C	-3.843919	-1.184257	0.035488
C	-4.429639	-2.299497	-0.774301
C	-4.533907	-0.715089	1.146973
C	-3.998174	0.321765	1.896049
C	-2.782600	0.892846	1.550842
H	-2.361902	1.689527	2.150587
C	-2.117239	0.417548	0.433118
O	-0.867470	0.876200	0.088796
F	-3.540787	-2.839286	-1.616041
F	-5.465338	-1.887217	-1.516900
F	-4.887415	-3.289277	0.001099
H	-4.529701	0.684340	2.765661
H	1.782568	4.176564	-1.387848
C	0.796354	3.823490	-1.117880
C	0.638421	2.521120	-0.659783
C	-0.674248	2.140938	-0.339020
N	-1.718037	2.922785	-0.457681
C	-1.535741	4.167444	-0.885002
H	-2.423671	4.783894	-0.961359
C	-0.294768	4.670123	-1.223808
H	-0.183834	5.689155	-1.565605
H	-5.479960	-1.150252	1.443093
C	1.863083	1.662626	-0.609876
O	2.844581	1.961790	-1.269476
N	1.848042	0.584976	0.205221
F	6.095103	-2.889106	0.668576
C	5.060515	-2.049123	0.550095
C	3.848455	-2.531034	0.097047
H	3.728583	-3.574227	-0.163001
C	2.794405	-1.640278	-0.031205
H	1.838741	-1.991489	-0.399117
C	2.936283	-0.299427	0.303707
C	4.171577	0.128125	0.774159
F	4.321553	1.400899	1.142950
C	5.249664	-0.724632	0.893369
H	6.203620	-0.366157	1.258334
H	0.990333	0.317411	0.664903

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	1.082114
C2	C3	1.388246
C2	C9	1.382969
C3	C5	1.389820
C3	C4	1.497527
C4	F11	1.337892
C4	F12	1.339440
C4	F13	1.338084
C5	C6	1.386792
C5	H24	1.082622
C6	C7	1.386694
C6	H14	1.081761
C7	H8	1.082304
C7	C9	1.384890
C9	O10	1.375079
O10	C18	1.349045
H15	C16	1.081740
C16	C22	1.385119
C16	C17	1.389591
C17	C25	1.496429
C17	C18	1.403755
C18	N19	1.309527
N19	C20	1.328537
C20	C22	1.381119
C20	H21	1.083633
C22	H23	1.080536
C25	N27	1.351273
C25	O26	1.219799
N27	H39	1.009239
N27	C34	1.405751
F28	C29	1.337902
C29	C37	1.381264
C29	C30	1.380790
C30	H31	1.081779
C30	C32	1.385971
C32	C34	1.389308
C32	H33	1.082590
C34	C35	1.389272
C35	F36	1.333587
C35	C37	1.379738
C37	H38	1.082467

Solvation input


CPCM Dielectric	-0.03143970Eh
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	-1490.02541997	Eh
Nuclear Repulsion	2505.12997387	Eh
Electronic Energy	-3995.15539384	Eh
One Electron Energy	-7024.51421677	Eh
Two Electron Energy	3029.35882292	Eh
Potential Energy	-2974.47441663	Eh
Kinetic Energy	1484.44899666	Eh
Virial Ratio	2.00375656
Dispersion correction	-0.017627964	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.31430	-2.69884	-1.38454
y	17.19232	-16.52694	0.66539
z	4.00782	-2.60847	1.39935
μ [Debye]			5.28174

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1490.02541997	Eh
Final Single Point Energy	-1490.04304793
CPCM Dielectric	-0.0314397	Eh
Nuclear Repulsion	2505.12997387	Eh
Dispersion correction	-0.017627964	Eh

Report data

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