fomesafen_CONF25_water

Title:	fomesafen_CONF25_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363489
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_CONF25_water
Cl	-1.166985	1.528225	-0.329893
S	3.363575	2.327515	0.375352
F	-6.325179	0.788309	-1.114216
F	-5.828632	-0.995446	-2.204588
F	-6.843098	-1.139895	-0.314720
O	-0.891928	-0.709030	1.593445
O	4.540363	-0.901360	2.112269
O	4.395562	3.325523	0.169040
O	2.768336	1.650270	-0.759839
O	4.767850	-0.855484	-0.858353
O	3.875388	-2.386782	-2.048911
N	4.086581	1.168296	1.363143
N	3.834365	-1.565881	-1.163897
C	2.608827	-0.690811	0.768336
C	0.234935	-0.984167	0.891038
C	2.607266	-1.406630	-0.425380
C	1.420359	-0.509676	1.441900
C	3.846301	-0.177388	1.437819
C	-2.091525	-0.670835	0.937725
C	0.234936	-1.700257	-0.297632
C	1.432988	-1.918542	-0.950108
C	-4.570166	-0.536845	-0.278456
C	-2.365624	0.342444	0.022688
C	-3.054362	-1.615886	1.234851
C	-3.602809	0.410750	-0.588745
C	-4.299350	-1.548144	0.631740
C	2.084940	3.021705	1.379145
C	-5.894472	-0.470379	-0.972966
H	1.394142	0.024187	2.383967
H	-0.680014	-2.086228	-0.726486
H	1.434010	-2.468108	-1.880263
H	4.882679	1.509279	1.898429
H	-2.830906	-2.398654	1.947111
H	-3.800427	1.206450	-1.294796
H	-5.039687	-2.295186	0.880288
H	2.526709	3.454064	2.274095
H	1.596757	3.800972	0.793640
H	1.361761	2.256241	1.647888

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	1.722535
S2	N12	1.685900
S2	O8	1.450373
S2	O9	1.449700
S2	C27	1.767599
F3	C28	1.337817
F4	C28	1.340494
F5	C28	1.334702
O6	C19	1.367648
O6	C15	1.356059
O7	C18	1.208611
O10	N13	1.212194
O11	N13	1.207813
N12	C18	1.369006
N12	H32	1.018122
N13	C16	1.441021
C14	C18	1.497716
C14	C17	1.378026
C14	C16	1.391890
C15	C20	1.387704
C15	C17	1.390619
C16	C21	1.384313
C17	H29	1.083138
C19	C23	1.392536
C19	C24	1.381470
C20	H30	1.081676
C20	C21	1.381558
C21	H31	1.080376
C22	C28	1.496846
C22	C25	1.389243
C22	C26	1.387272
C23	C25	1.381717
C24	C26	1.385037
C24	H33	1.081653
C25	H34	1.081989
C26	H35	1.080716
C27	H36	1.087672
C27	H37	1.090136
C27	H38	1.086805

Solvation input


CPCM Dielectric	-0.05955376Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2296.50989253	Eh
Nuclear Repulsion	3105.12079665	Eh
Electronic Energy	-5401.63068918	Eh
One Electron Energy	-9335.13590948	Eh
Two Electron Energy	3933.50522030	Eh
Potential Energy	-4586.17978439	Eh
Kinetic Energy	2289.66989186	Eh
Virial Ratio	2.00298733
Dispersion correction	-0.023799480	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.29629	-24.00780	-3.71151
y	1.93326	-1.41321	0.52006
z	11.13643	-8.60206	2.53437
μ [Debye]			11.49972

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2296.50989253	Eh
Final Single Point Energy	-2296.53369201
CPCM Dielectric	-0.05955376	Eh
Nuclear Repulsion	3105.12079665	Eh
Dispersion correction	-0.023799480	Eh

Report data

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