fomesafen_CONF18_octanol

Title:	fomesafen_CONF18_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363511
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H10ClF3N2O6S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

38
fomesafen_CONF18_octanol
Cl	-2.087997	-0.033243	-3.138141
S	3.198700	2.400058	-0.342805
F	-5.126804	1.339307	1.788728
F	-6.160434	0.966809	-0.060111
F	-6.101506	-0.545865	1.470989
O	-0.654550	-1.750167	-1.290378
O	2.080867	0.543529	2.836887
O	3.107628	1.246377	-1.213064
O	2.522945	3.633714	-0.688170
O	4.655604	-0.279179	1.560072
O	5.067526	-2.305177	1.028770
N	2.593485	1.951696	1.164252
N	4.343383	-1.341711	1.063457
C	2.106766	-0.422888	0.695176
C	0.542344	-1.615706	-0.672525
C	3.027907	-1.441129	0.482573
C	0.854698	-0.514132	0.116144
C	2.311399	0.705467	1.663363
C	-1.770377	-1.204001	-0.735724
C	1.473228	-2.623520	-0.893658
C	2.720324	-2.534001	-0.314546
C	-4.118976	-0.155522	0.282723
C	-2.568880	-0.388234	-1.524615
C	-2.145813	-1.490621	0.569026
C	-3.750662	0.131732	-1.021391
C	-3.314549	-0.962981	1.079943
C	4.897766	2.764193	-0.012490
C	-5.379124	0.403708	0.863711
H	0.134665	0.279031	0.275183
H	1.218859	-3.470818	-1.516130
H	3.444914	-3.316537	-0.487759
H	2.568408	2.704420	1.849705
H	-1.527378	-2.134170	1.181923
H	-4.359545	0.761095	-1.655599
H	-3.592956	-1.197113	2.099032
H	5.413325	1.865041	0.313871
H	5.336794	3.127634	-0.941739
H	4.963789	3.539494	0.748659

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C23	1.720678
S2	O8	1.447973
S2	C27	1.768764
S2	O9	1.448388
S2	N12	1.684795
F3	C28	1.339652
F4	C28	1.334532
F5	C28	1.338772
O6	C15	1.353653
O6	C19	1.360518
O7	C18	1.206867
O10	N13	1.213706
O11	N13	1.205758
N12	H32	1.018365
N12	C18	1.371777
N13	C16	1.441453
C14	C16	1.389430
C14	C18	1.500815
C14	C17	1.382490
C15	C20	1.389652
C15	C17	1.390334
C16	C21	1.387219
C17	H29	1.082981
C19	C24	1.387615
C19	C23	1.387599
C20	C21	1.377909
C20	H30	1.081706
C21	H31	1.080461
C22	C28	1.496081
C22	C25	1.385238
C22	C26	1.390918
C23	C25	1.385716
C24	C26	1.380356
C24	H33	1.082710
C25	H34	1.081229
C26	H35	1.082068
C27	H36	1.086640
C27	H37	1.090109
C27	H38	1.088484

Solvation input


CPCM Dielectric	-0.04319540Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2296.51324044	Eh
Nuclear Repulsion	3070.87955738	Eh
Electronic Energy	-5367.39279782	Eh
One Electron Energy	-9267.47929411	Eh
Two Electron Energy	3900.08649629	Eh
Potential Energy	-4586.18849251	Eh
Kinetic Energy	2289.67525207	Eh
Virial Ratio	2.00298644
Dispersion correction	-0.022058720	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	31.67211	-31.20223	0.46988
y	0.08365	-0.28582	-0.20217
z	2.88061	-3.04579	-0.16518
μ [Debye]			1.36632

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2296.51324044	Eh
Final Single Point Energy	-2296.53529916
CPCM Dielectric	-0.0431954	Eh
Nuclear Repulsion	3070.87955738	Eh
Dispersion correction	-0.022058720	Eh

Report data

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