fomesafen_CONF11_water

Title:	fomesafen_CONF11_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363495
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_CONF11_water
Cl	-1.952904	-1.447595	2.237073
S	4.298268	2.517545	-0.301846
F	-6.808244	-0.363531	-1.637720
F	-6.158563	-2.330493	-1.067244
F	-7.000525	-1.011891	0.402396
O	-1.084600	0.871397	0.655506
O	3.845904	-0.133722	2.442414
O	3.307464	1.948618	-1.194177
O	4.219209	3.920056	0.055872
O	4.720907	-1.005777	-0.283513
O	3.724440	-2.452716	-1.494680
N	4.240040	1.657679	1.146243
N	3.715099	-1.507946	-0.743026
C	2.421980	0.085303	0.587319
C	0.047256	0.227540	0.285023
C	2.453487	-0.929330	-0.365293
C	1.211852	0.658604	0.913372
C	3.592411	0.485497	1.435076
C	-2.305597	0.375414	0.287799
C	0.081564	-0.784632	-0.666181
C	1.294374	-1.359398	-0.990231
C	-4.832898	-0.532475	-0.357843
C	-2.854834	-0.701920	0.976387
C	-3.014580	0.986170	-0.727353
C	-4.119099	-1.157304	0.658845
C	-4.285327	0.535704	-1.050463
C	5.925932	2.173332	-0.899745
C	-6.201502	-1.052631	-0.671165
H	1.157891	1.442092	1.659040
H	-0.813998	-1.125811	-1.167585
H	1.324214	-2.136625	-1.740117
H	4.921774	1.958065	1.842051
H	-2.576455	1.820538	-1.258141
H	-4.536591	-1.991939	1.207215
H	-4.826549	1.028671	-1.844963
H	6.036568	1.105919	-1.069766
H	6.050281	2.715302	-1.836951
H	6.658696	2.521826	-0.174365

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	1.720127
S2	C27	1.767839
S2	O8	1.449698
S2	N12	1.685147
S2	O9	1.449569
F3	C28	1.333125
F4	C28	1.338527
F5	C28	1.338892
O6	C15	1.353849
O6	C19	1.368226
O7	C18	1.209306
O10	N13	1.214486
O11	N13	1.207336
N12	H32	1.019383
N12	C18	1.369985
N13	C16	1.438452
C14	C17	1.378185
C14	C16	1.392100
C14	C18	1.499585
C15	C17	1.391734
C15	C20	1.389409
C16	C21	1.385297
C17	H29	1.082952
C19	C24	1.380657
C19	C23	1.391569
C20	H30	1.081592
C20	C21	1.380678
C21	H31	1.080417
C22	C26	1.385844
C22	C28	1.497267
C22	C25	1.390530
C23	C25	1.380787
C24	C26	1.386405
C24	H33	1.081600
C25	H34	1.082416
C26	H35	1.080355
C27	H36	1.086516
C27	H38	1.088378
C27	H37	1.089747

Solvation input


CPCM Dielectric	-0.05160708Eh
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	-2296.50947862	Eh
Nuclear Repulsion	3025.27459236	Eh
Electronic Energy	-5321.78407097	Eh
One Electron Energy	-9176.40733950	Eh
Two Electron Energy	3854.62326852	Eh
Potential Energy	-4586.17227740	Eh
Kinetic Energy	2289.66279878	Eh
Virial Ratio	2.00299026
Dispersion correction	-0.022076741	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	34.04685	-34.14642	-0.09958
y	12.15106	-11.07614	1.07492
z	-5.24760	4.32405	-0.92354
μ [Debye]			3.61105

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2296.50947862	Eh
Final Single Point Energy	-2296.53155536
CPCM Dielectric	-0.05160708	Eh
Nuclear Repulsion	3025.27459236	Eh
Dispersion correction	-0.022076741	Eh

Report data

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