dichlofluanid_CONF5_water

Title:	dichlofluanid_CONF5_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/400352
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C9H11Cl2FN2O2S2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

29
dichlofluanid_CONF5_water
Cl	1.960462	-1.765594	-1.297385
Cl	3.933628	-0.542917	0.444326
S	-0.721389	1.735538	-0.476243
S	1.223351	0.062331	0.934038
F	2.514088	0.678961	-1.265884
O	-1.271574	1.552893	-1.802266
O	0.423822	2.594630	-0.278230
N	-0.206766	0.200452	0.069917
N	-1.930861	2.244430	0.499803
C	-1.159107	-0.868467	0.068256
C	-3.288760	1.752938	0.268868
C	-1.592938	2.407181	1.909893
C	-1.554838	-1.438143	-1.135063
C	-1.684624	-1.327432	1.270556
C	-2.498030	-2.455957	-1.130617
C	-2.610857	-2.358210	1.267453
C	-3.026008	-2.918180	0.066301
C	2.394147	-0.325172	-0.387908
H	-3.974017	2.482206	0.697513
H	-3.473309	0.787864	0.742538
H	-3.508083	1.680605	-0.791235
H	-0.640456	2.915016	2.032726
H	-1.572422	1.456938	2.448253
H	-2.358391	3.035344	2.361128
H	-1.126028	-1.101990	-2.067984
H	-1.377216	-0.880740	2.207917
H	-2.810081	-2.896018	-2.068233
H	-3.014949	-2.715695	2.204957
H	-3.755716	-3.717012	0.064657

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	C18	1.757853
Cl2	C18	1.763527
S3	O7	1.445253
S3	O6	1.447204
S3	N8	1.708689
S3	N9	1.635377
S4	N8	1.676609
S4	C18	1.807889
F5	C18	1.339220
N8	C10	1.431623
N9	C11	1.462459
N9	C12	1.459121
C10	C13	1.388924
C10	C14	1.390087
C11	H20	1.090775
C11	H19	1.088644
C11	H21	1.084967
C12	H23	1.092343
C12	H24	1.088173
C12	H22	1.086373
C13	H25	1.080379
C13	C15	1.387651
C14	C16	1.385792
C14	H26	1.082903
C15	C17	1.387452
C15	H27	1.081736
C16	C17	1.388770
C16	H28	1.081665
C17	H29	1.081947

Solvation input


CPCM Dielectric	-0.02865751Eh
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	-2426.24207022	Eh
Nuclear Repulsion	2138.84785388	Eh
Electronic Energy	-4565.08992410	Eh
One Electron Energy	-7599.14233754	Eh
Two Electron Energy	3034.05241344	Eh
Potential Energy	-4846.72188318	Eh
Kinetic Energy	2420.47981297	Eh
Virial Ratio	2.00238063
Dispersion correction	-0.018287217	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-36.60601	34.20316	-2.40285
y	3.47618	-4.80889	-1.33272
z	10.24010	-8.02548	2.21462
μ [Debye]			8.97019

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2426.24207022	Eh
Final Single Point Energy	-2426.26035743
CPCM Dielectric	-0.02865751	Eh
Nuclear Repulsion	2138.84785388	Eh
Dispersion correction	-0.018287217	Eh

Report data

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