tolylfluanid_CONF23_water

Title:	tolylfluanid_CONF23_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/400287
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_CONF23_water
Cl	3.648381	-1.849524	0.517403
Cl	2.556919	-0.051274	-1.482282
S	-0.060697	1.989782	0.479201
S	1.304113	-0.462753	1.209018
F	1.487745	-2.195040	-0.752816
O	1.308708	2.408323	0.279972
O	-0.751782	2.429010	1.676309
N	-0.011199	0.283676	0.470097
N	-0.960697	2.409043	-0.807869
C	-1.268709	-0.398951	0.399428
C	-1.597669	-1.074983	-0.766403
C	-2.161100	-0.378616	1.465226
C	-3.735925	-1.696268	0.180928
C	-0.439554	2.090311	-2.131991
C	-2.418846	2.425756	-0.715777
C	-2.821486	-1.717832	-0.869094
C	-3.383956	-1.017753	1.347175
C	-5.051777	-2.404222	0.076021
C	2.179095	-1.184220	-0.201582
H	-0.905979	-1.088885	-1.597886
H	-1.908828	0.130309	2.385606
H	-0.935144	2.747659	-2.843721
H	-0.638486	1.057723	-2.422388
H	0.626330	2.286141	-2.194560
H	-2.780516	3.201529	-1.388960
H	-2.750783	2.676236	0.285979
H	-2.861167	1.474487	-1.013947
H	-3.069645	-2.240069	-1.784743
H	-4.077541	-0.988032	2.178701
H	-5.857043	-1.818198	0.518594
H	-5.312987	-2.613283	-0.960267
H	-5.022061	-3.358764	0.605216

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	1.765891
Cl2	C19	1.751145
S3	N9	1.625524
S3	O6	1.445731
S3	O7	1.450375
S3	N8	1.706848
S4	C19	1.809945
S4	N8	1.683213
F5	C19	1.342975
N8	C10	1.432587
N9	C14	1.458245
N9	C15	1.461150
C10	C12	1.390216
C10	C11	1.387226
C11	C16	1.386192
C11	H20	1.081662
C12	C17	1.384850
C12	H21	1.081548
C13	C17	1.394416
C13	C18	1.497889
C13	C16	1.392555
C14	H23	1.090936
C14	H24	1.085529
C14	H22	1.088244
C15	H26	1.084637
C15	H25	1.088946
C15	H27	1.090626
C16	H28	1.082925
C17	H29	1.083226
C18	H32	1.091825
C18	H30	1.089839
C18	H31	1.088958

Solvation input


CPCM Dielectric	-0.02729273Eh
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	-2465.56200958	Eh
Nuclear Repulsion	2286.44913019	Eh
Electronic Energy	-4752.01113976	Eh
One Electron Energy	-7945.99497748	Eh
Two Electron Energy	3193.98383772	Eh
Potential Energy	-4925.15224352	Eh
Kinetic Energy	2459.59023395	Eh
Virial Ratio	2.00242796
Dispersion correction	-0.020334284	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-43.01559	40.29568	-2.71992
y	6.19795	-7.31399	-1.11603
z	-5.98155	4.08395	-1.89761
μ [Debye]			8.89425

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2465.56200958	Eh
Final Single Point Energy	-2465.58234386
CPCM Dielectric	-0.02729273	Eh
Nuclear Repulsion	2286.44913019	Eh
Dispersion correction	-0.020334284	Eh

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