fomesafen_CONF7_water

Title:	fomesafen_CONF7_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363483
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_CONF7_water
Cl	-1.329682	1.529560	-0.356910
S	3.448194	2.440847	0.461178
F	-5.975076	0.055262	-2.180865
F	-6.390751	-1.900316	-1.391207
F	-6.902952	-0.154092	-0.252986
O	-0.985778	-0.700996	1.558252
O	4.395813	-0.820392	2.272140
O	2.369151	1.862758	-0.314734
O	3.201396	3.626428	1.258484
O	4.773799	-0.759273	-0.673178
O	3.910994	-2.208034	-1.982332
N	4.001384	1.263963	1.535428
N	3.841930	-1.437123	-1.055475
C	2.540015	-0.589499	0.837824
C	0.169614	-0.934197	0.885688
C	2.589122	-1.298345	-0.359133
C	1.324801	-0.426884	1.469562
C	3.749561	-0.083664	1.564753
C	-2.172355	-0.718127	0.876448
C	0.221059	-1.642436	-0.308706
C	1.440443	-1.826351	-0.927476
C	-4.624394	-0.701265	-0.406150
C	-2.475564	0.284427	-0.039025
C	-3.096931	-1.710821	1.147015
C	-3.700798	0.296367	-0.681799
C	-4.327178	-1.700116	0.513103
C	4.852878	2.729158	-0.573979
C	-5.970784	-0.674675	-1.062464
H	1.258588	0.121776	2.400869
H	-0.672001	-2.048244	-0.765718
H	1.482071	-2.368757	-1.861027
H	4.766913	1.571959	2.134370
H	-2.852983	-2.486248	1.860515
H	-3.917071	1.087517	-1.386163
H	-5.040216	-2.480422	0.741359
H	5.695257	3.042891	0.039510
H	5.096941	1.822556	-1.122206
H	4.587599	3.525397	-1.269233

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	1.721759
S2	N12	1.686739
S2	O9	1.449899
S2	C27	1.768562
S2	O8	1.449331
F3	C28	1.335533
F4	C28	1.336653
F5	C28	1.339850
O6	C19	1.368618
O6	C15	1.357076
O7	C18	1.208638
O10	N13	1.214089
O11	N13	1.207534
N12	H32	1.019621
N12	C18	1.371267
N13	C16	1.440028
C14	C17	1.379232
C14	C18	1.499099
C14	C16	1.391970
C15	C17	1.390227
C15	C20	1.389542
C16	C21	1.386098
C17	H29	1.082933
C19	C24	1.383289
C19	C23	1.391093
C20	H30	1.082172
C20	C21	1.379710
C21	H31	1.080488
C22	C28	1.498072
C22	C25	1.387185
C22	C26	1.389628
C23	C25	1.383654
C24	H33	1.081610
C24	C26	1.384004
C25	H34	1.081120
C26	H35	1.081389
C27	H36	1.088301
C27	H37	1.087220
C27	H38	1.089838

Solvation input


CPCM Dielectric	-0.05201932Eh
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	-2296.50868198	Eh
Nuclear Repulsion	3080.66743902	Eh
Electronic Energy	-5377.17612100	Eh
One Electron Energy	-9287.50906359	Eh
Two Electron Energy	3910.33294259	Eh
Potential Energy	-4586.15141943	Eh
Kinetic Energy	2289.64273745	Eh
Virial Ratio	2.00299870
Dispersion correction	-0.022880485	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.76899	-30.18403	-0.41504
y	1.39811	-1.38373	0.01438
z	4.69389	-4.76105	-0.06716
μ [Debye]			1.06929

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2296.50868198	Eh
Final Single Point Energy	-2296.53156246
CPCM Dielectric	-0.05201932	Eh
Nuclear Repulsion	3080.66743902	Eh
Dispersion correction	-0.022880485	Eh

Report data

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