tolylfluanid_CONF1_water

Title:	tolylfluanid_CONF1_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/400288
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C10H13Cl2FN2O2S2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

32
tolylfluanid_CONF1_water
Cl	3.573516	-1.998835	0.244974
Cl	2.478509	-0.210928	-1.768026
S	0.082101	1.936926	-0.257404
S	1.382315	-0.375989	0.996727
F	1.298688	-2.222905	-0.854768
O	-0.288417	1.961217	-1.656743
O	1.378118	2.429547	0.152247
N	0.042074	0.322689	0.282167
N	-1.074293	2.736318	0.573324
C	-1.181863	-0.406944	0.160587
C	-1.909154	-0.720228	1.300794
C	-1.643338	-0.804218	-1.087751
C	-3.598533	-1.796293	-0.056741
C	-0.914740	2.779762	2.022398
C	-2.463634	2.655950	0.127235
C	-3.103179	-1.413837	1.188121
C	-2.847785	-1.481891	-1.188220
C	-4.888728	-2.547807	-0.179540
C	2.113272	-1.254922	-0.405392
H	-1.547080	-0.421091	2.276337
H	-1.069053	-0.590488	-1.978589
H	-1.276690	1.871643	2.508474
H	-1.493475	3.623073	2.394938
H	0.122510	2.945979	2.300181
H	-2.972267	3.548380	0.487668
H	-2.979537	1.780210	0.523035
H	-2.530787	2.653784	-0.955561
H	-3.663280	-1.651965	2.084028
H	-3.206012	-1.777823	-2.166884
H	-5.493059	-2.167907	-1.003278
H	-4.707000	-3.606039	-0.377588
H	-5.479315	-2.481746	0.733073

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	C19	1.763149
Cl2	C19	1.755019
S3	N8	1.702498
S3	N9	1.632907
S3	O7	1.445735
S3	O6	1.447765
S4	N8	1.671823
S4	C19	1.809077
F5	C19	1.342564
N8	C10	1.430094
N9	C14	1.458479
N9	C15	1.461411
C10	C12	1.388933
C10	C11	1.388226
C11	C16	1.385455
C11	H20	1.082712
C12	C17	1.385650
C12	H21	1.081238
C13	C16	1.393316
C13	C18	1.498151
C13	C17	1.393813
C14	H23	1.088528
C14	H24	1.086591
C14	H22	1.091768
C15	H25	1.088600
C15	H27	1.084879
C15	H26	1.090749
C16	H28	1.083082
C17	H29	1.083368
C18	H32	1.089045
C18	H30	1.089993
C18	H31	1.091835

Solvation input


CPCM Dielectric	-0.02817501Eh
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	-2465.56345474	Eh
Nuclear Repulsion	2289.24483190	Eh
Electronic Energy	-4754.80828664	Eh
One Electron Energy	-7952.02259391	Eh
Two Electron Energy	3197.21430726	Eh
Potential Energy	-4925.16527814	Eh
Kinetic Energy	2459.60182340	Eh
Virial Ratio	2.00242382
Dispersion correction	-0.019755866	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-43.58459	40.56423	-3.02036
y	8.89383	-9.48180	-0.58796
z	9.92015	-8.11731	1.80284
μ [Debye]			9.06482

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2465.56345474	Eh
Final Single Point Energy	-2465.58321061
CPCM Dielectric	-0.02817501	Eh
Nuclear Repulsion	2289.2448319	Eh
Dispersion correction	-0.019755866	Eh

Report data

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