fomesafen_CONF24_octanol

Title:	fomesafen_CONF24_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363506
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_CONF24_octanol
Cl	-1.163227	0.003847	-2.570389
S	2.460170	2.324540	-0.130596
F	-4.856502	1.522594	1.714038
F	-5.595069	1.630951	-0.298534
F	-6.231465	0.035169	0.994184
O	-0.792809	-2.386949	-0.902295
O	2.258805	-0.014289	2.917841
O	3.238238	3.527135	0.082365
O	2.926578	1.299519	-1.041880
O	4.661698	-0.200107	1.123762
O	5.297184	-1.983299	0.137928
N	2.291549	1.634718	1.395480
N	4.440023	-1.215025	0.500897
C	2.047782	-0.720484	0.687837
C	0.460370	-2.050857	-0.521315
C	3.067025	-1.513082	0.175708
C	0.736566	-0.997476	0.344756
C	2.251534	0.313984	1.756577
C	-1.847296	-1.606423	-0.524740
C	1.485703	-2.839929	-1.030927
C	2.789329	-2.569030	-0.680015
C	-4.025783	-0.064453	0.199692
C	-2.150979	-0.451433	-1.234581
C	-2.636744	-1.992342	0.544328
C	-3.239285	0.325474	-0.874721
C	-3.728940	-1.224530	0.905967
C	0.800689	2.776699	-0.552160
C	-5.180165	0.783063	0.644333
H	-0.059566	-0.398986	0.770464
H	1.259655	-3.658803	-1.700206
H	3.585918	-3.176790	-1.084449
H	2.356126	2.294950	2.167363
H	-2.394855	-2.896301	1.088364
H	-3.457225	1.221935	-1.438989
H	-4.335700	-1.541303	1.744019
H	0.434145	3.506498	0.168236
H	0.815971	3.216746	-1.549486
H	0.167420	1.891781	-0.547271

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	1.722590
S2	O8	1.448094
S2	O9	1.448669
S2	C27	1.770887
S2	N12	1.683210
F3	C28	1.340124
F4	C28	1.334188
F5	C28	1.336777
O6	C15	1.352243
O6	C19	1.365178
O7	C18	1.206793
O10	N13	1.211263
O11	N13	1.206945
N12	H32	1.017782
N12	C18	1.369792
N13	C16	1.442120
C14	C17	1.383371
C14	C16	1.389008
C14	C18	1.501281
C15	C17	1.391393
C15	C20	1.390556
C16	C21	1.387229
C17	H29	1.083164
C19	C24	1.383860
C19	C23	1.389280
C20	C21	1.376941
C20	H30	1.081474
C21	H31	1.080506
C22	C28	1.499529
C22	C25	1.387438
C22	C26	1.390223
C23	C25	1.384736
C24	H33	1.082417
C24	C26	1.383188
C25	H34	1.081452
C26	H35	1.082051
C27	H37	1.090199
C27	H38	1.088179
C27	H36	1.089005

Solvation input


CPCM Dielectric	-0.04903583Eh
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	-2296.51362448	Eh
Nuclear Repulsion	3149.75888756	Eh
Electronic Energy	-5446.27251204	Eh
One Electron Energy	-9423.94103079	Eh
Two Electron Energy	3977.66851874	Eh
Potential Energy	-4586.16973096	Eh
Kinetic Energy	2289.65610648	Eh
Virial Ratio	2.00299500
Dispersion correction	-0.023997732	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.90419	-19.85348	-3.94929
y	-2.63047	2.14448	-0.48598
z	0.76401	-1.51163	-0.74762
μ [Debye]			10.29100

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2296.51362448	Eh
Final Single Point Energy	-2296.53762221
CPCM Dielectric	-0.04903583	Eh
Nuclear Repulsion	3149.75888756	Eh
Dispersion correction	-0.023997732	Eh

Report data

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