fomesafen_CONF7_octanol

Title:	fomesafen_CONF7_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363498
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_octanol
Cl	-1.328386	1.531748	-0.360701
S	3.442201	2.435503	0.466942
F	-5.976198	0.060761	-2.178018
F	-6.389708	-1.897008	-1.392696
F	-6.902813	-0.154029	-0.249533
O	-0.983622	-0.702782	1.550113
O	4.391599	-0.821341	2.286664
O	2.361155	1.855036	-0.301152
O	3.209785	3.623627	1.261804
O	4.778087	-0.749502	-0.666893
O	3.920403	-2.195041	-1.982631
N	4.002096	1.261081	1.538988
N	3.849293	-1.427769	-1.054771
C	2.542558	-0.594316	0.842461
C	0.171211	-0.936288	0.882359
C	2.595045	-1.296660	-0.357518
C	1.325318	-0.433832	1.471134
C	3.750540	-0.088658	1.574360
C	-2.168201	-0.716277	0.873332
C	0.227101	-1.641932	-0.313252
C	1.448240	-1.823815	-0.929499
C	-4.623743	-0.698637	-0.405900
C	-2.472952	0.286469	-0.041816
C	-3.095220	-1.706781	1.146817
C	-3.699298	0.298063	-0.682503
C	-4.326237	-1.696266	0.514783
C	4.838372	2.719281	-0.583569
C	-5.971000	-0.671648	-1.061231
H	1.255771	0.112726	2.403367
H	-0.664437	-2.045806	-0.774424
H	1.493137	-2.362821	-1.864907
H	4.756068	1.572941	2.148995
H	-2.850994	-2.480989	1.862248
H	-3.915703	1.089482	-1.386771
H	-5.039528	-2.476170	0.745218
H	5.687937	3.040023	0.016429
H	5.079525	1.811077	-1.130212
H	4.565085	3.510737	-1.281974

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	1.721174
S2	N12	1.685833
S2	O9	1.448262
S2	C27	1.770140
S2	O8	1.447609
F3	C28	1.335539
F4	C28	1.336672
F5	C28	1.339798
O6	C19	1.364347
O6	C15	1.354275
O7	C18	1.206299
O10	N13	1.213735
O11	N13	1.206104
N12	H32	1.018744
N12	C18	1.373436
N13	C16	1.441003
C14	C17	1.379369
C14	C18	1.500196
C14	C16	1.391399
C15	C17	1.389633
C15	C20	1.389440
C16	C21	1.385719
C17	H29	1.082876
C19	C24	1.383928
C19	C23	1.391355
C20	H30	1.081958
C20	C21	1.379863
C21	H31	1.080524
C22	C28	1.498429
C22	C25	1.387270
C22	C26	1.389759
C23	C25	1.383669
C24	H33	1.082075
C24	C26	1.383828
C25	H34	1.081281
C26	H35	1.081728
C27	H36	1.088409
C27	H37	1.087110
C27	H38	1.090348

Solvation input


CPCM Dielectric	-0.04311886Eh
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	-2296.51213146	Eh
Nuclear Repulsion	3081.73839613	Eh
Electronic Energy	-5378.25052759	Eh
One Electron Energy	-9289.58860972	Eh
Two Electron Energy	3911.33808213	Eh
Potential Energy	-4586.18096714	Eh
Kinetic Energy	2289.66883568	Eh
Virial Ratio	2.00298877
Dispersion correction	-0.022904269	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.72699	-30.11369	-0.38670
y	1.36818	-1.35177	0.01642
z	4.65573	-4.71593	-0.06019
μ [Debye]			0.99564

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2296.51213146	Eh
Final Single Point Energy	-2296.53503573
CPCM Dielectric	-0.04311886	Eh
Nuclear Repulsion	3081.73839613	Eh
Dispersion correction	-0.022904269	Eh

Report data

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