fomesafen_CONF26_water

Title:	fomesafen_CONF26_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363488
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_CONF26_water
Cl	-1.114267	1.453798	-0.370048
S	3.369706	2.349447	0.285963
F	-6.583724	0.597311	-0.426936
F	-5.771075	-0.207323	-2.243054
F	-6.631309	-1.525363	-0.777668
O	-0.885838	-0.725849	1.636187
O	4.541905	-0.831332	2.109109
O	4.398667	3.350647	0.080500
O	2.807741	1.641510	-0.847412
O	4.761015	-0.859972	-0.853777
O	3.864427	-2.401513	-2.028022
N	4.078898	1.219880	1.316669
N	3.826929	-1.574294	-1.148531
C	2.606580	-0.663018	0.770383
C	0.241215	-1.001228	0.932338
C	2.604443	-1.413714	-0.402093
C	1.422335	-0.483315	1.451987
C	3.843458	-0.124492	1.420988
C	-2.082574	-0.683773	0.975758
C	0.242076	-1.759678	-0.229547
C	1.435249	-1.969009	-0.893574
C	-4.547737	-0.554503	-0.268048
C	-2.331133	0.298238	0.019415
C	-3.068538	-1.592785	1.307816
C	-3.561113	0.363671	-0.604558
C	-4.308440	-1.525362	0.693021
C	2.062139	3.058012	1.242053
C	-5.884562	-0.430321	-0.928644
H	1.395663	0.081059	2.376201
H	-0.669536	-2.182868	-0.629699
H	1.436971	-2.550526	-1.804098
H	4.874343	1.573912	1.844327
H	-2.866174	-2.348912	2.054375
H	-3.738936	1.134645	-1.342599
H	-5.067765	-2.242498	0.970657
H	1.348979	2.290627	1.530996
H	2.482058	3.532914	2.125932
H	1.569642	3.804765	0.618632

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	1.722720
S2	C27	1.768023
S2	O8	1.450302
S2	O9	1.449661
S2	N12	1.685595
F3	C28	1.340360
F4	C28	1.338014
F5	C28	1.333995
O6	C19	1.367521
O6	C15	1.357013
O7	C18	1.208702
O10	N13	1.212292
O11	N13	1.207974
N12	C18	1.368814
N12	H32	1.018084
N13	C16	1.441328
C14	C18	1.497720
C14	C17	1.378156
C14	C16	1.392210
C15	C20	1.387524
C15	C17	1.390436
C16	C21	1.384529
C17	H29	1.083236
C19	C23	1.393097
C19	C24	1.381554
C20	H30	1.081780
C20	C21	1.381453
C21	H31	1.080379
C22	C28	1.496299
C22	C25	1.389140
C22	C26	1.386897
C23	C25	1.380751
C24	H33	1.081679
C24	C26	1.385596
C25	H34	1.082001
C26	H35	1.080713
C27	H37	1.087707
C27	H38	1.090343
C27	H36	1.086722

Solvation input


CPCM Dielectric	-0.05939783Eh
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	-2296.50970489	Eh
Nuclear Repulsion	3107.60885295	Eh
Electronic Energy	-5404.11855784	Eh
One Electron Energy	-9340.09170699	Eh
Two Electron Energy	3935.97314914	Eh
Potential Energy	-4586.18155326	Eh
Kinetic Energy	2289.67184837	Eh
Virial Ratio	2.00298639
Dispersion correction	-0.023835798	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.09873	-23.83340	-3.73467
y	1.88224	-1.39243	0.48980
z	10.85184	-8.34213	2.50971
μ [Debye]			11.50465

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2296.50970489	Eh
Final Single Point Energy	-2296.53354069
CPCM Dielectric	-0.05939783	Eh
Nuclear Repulsion	3107.60885295	Eh
Dispersion correction	-0.023835798	Eh

Report data

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