fomesafen_CONF23_water

Title:	fomesafen_CONF23_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363491
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_CONF23_water
Cl	-1.085701	-0.155102	-2.485235
S	2.321870	2.323007	-0.287798
F	-5.988962	0.374215	1.436974
F	-4.716439	2.060947	1.036293
F	-5.868707	1.185967	-0.550602
O	-0.781801	-2.448717	-0.663923
O	2.499715	0.128969	2.871453
O	3.017171	3.593019	-0.213095
O	2.788513	1.295349	-1.197202
O	4.756802	-0.109872	0.918701
O	5.346004	-1.991704	0.101357
N	2.374211	1.702925	1.277511
N	4.504059	-1.185177	0.418234
C	2.121517	-0.686929	0.699788
C	0.486259	-2.086994	-0.357395
C	3.119259	-1.504462	0.181500
C	0.796588	-0.989146	0.440225
C	2.384917	0.402193	1.698882
C	-1.826609	-1.621754	-0.351612
C	1.489190	-2.901641	-0.869844
C	2.806495	-2.609683	-0.596880
C	-4.002927	-0.018887	0.226791
C	-2.099647	-0.507662	-1.139131
C	-2.643117	-1.932660	0.717770
C	-3.183908	0.298883	-0.850956
C	-3.738644	-1.134567	1.006841
C	0.601586	2.622712	-0.554735
C	-5.149272	0.893881	0.539551
H	0.016765	-0.374676	0.873689
H	1.234955	-3.755692	-1.482343
H	3.583536	-3.238605	-1.005782
H	2.485560	2.403712	2.007234
H	-2.425344	-2.804022	1.320740
H	-3.380626	1.163686	-1.471125
H	-4.366882	-1.397853	1.845611
H	0.255440	3.359835	0.166319
H	0.482903	3.007419	-1.567108
H	0.044747	1.696840	-0.438377

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	1.721738
S2	N12	1.684468
S2	O9	1.449432
S2	C27	1.766481
S2	O8	1.449812
F3	C28	1.334354
F4	C28	1.340202
F5	C28	1.338407
O6	C15	1.353802
O6	C19	1.368587
O7	C18	1.209443
O10	N13	1.212694
O11	N13	1.208209
N12	H32	1.017839
N12	C18	1.367323
N13	C16	1.440714
C14	C16	1.390134
C14	C17	1.383526
C14	C18	1.501251
C15	C20	1.390009
C15	C17	1.392039
C16	C21	1.387519
C17	H29	1.083323
C19	C24	1.380915
C19	C23	1.391379
C20	C21	1.376605
C20	H30	1.081293
C21	H31	1.080063
C22	C28	1.498356
C22	C25	1.390435
C22	C26	1.386746
C23	C25	1.381731
C24	H33	1.081790
C24	C26	1.385891
C25	H34	1.082216
C26	H35	1.080527
C27	H38	1.086668
C27	H37	1.089488
C27	H36	1.087698

Solvation input


CPCM Dielectric	-0.06015022Eh
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	-2296.51120592	Eh
Nuclear Repulsion	3158.20101833	Eh
Electronic Energy	-5454.71222425	Eh
One Electron Energy	-9440.57620805	Eh
Two Electron Energy	3985.86398380	Eh
Potential Energy	-4586.15172527	Eh
Kinetic Energy	2289.64051935	Eh
Virial Ratio	2.00300077
Dispersion correction	-0.024389633	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.21118	-19.51467	-4.30349
y	-3.28245	2.54810	-0.73435
z	1.81084	-2.17705	-0.36621
μ [Debye]			11.13568

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2296.51120592	Eh
Final Single Point Energy	-2296.53559555
CPCM Dielectric	-0.06015022	Eh
Nuclear Repulsion	3158.20101833	Eh
Dispersion correction	-0.024389633	Eh

Report data

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