dichlofluanid_CONF35_octanol

Title:	dichlofluanid_CONF35_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/400362
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_CONF35_octanol
Cl	1.607607	-0.921876	-1.909107
Cl	3.722052	-0.679632	0.072243
S	-1.210117	1.382782	0.733405
S	1.077089	-0.330595	0.960694
F	2.302655	1.216390	-0.792415
O	-1.061219	1.599762	2.157205
O	-2.536929	1.284621	0.160022
N	-0.460575	-0.090141	0.312712
N	-0.264231	2.445280	-0.043868
C	-1.297148	-1.226523	0.065441
C	0.242245	3.613923	0.662195
C	-0.470733	2.574015	-1.477945
C	-1.822626	-1.408745	-1.205784
C	-1.570190	-2.134873	1.079183
C	-2.623671	-2.510801	-1.463049
C	-2.360016	-3.242828	0.811103
C	-2.890573	-3.430275	-0.457909
C	2.153283	-0.076494	-0.473062
H	1.067969	4.014278	0.077707
H	0.632169	3.345271	1.639268
H	-0.511034	4.396020	0.776857
H	-0.603332	1.600069	-1.946547
H	0.419386	3.024461	-1.910714
H	-1.330398	3.201596	-1.719731
H	-1.604026	-0.696281	-1.989972
H	-1.166344	-1.987529	2.073532
H	-3.034946	-2.652973	-2.453832
H	-2.565097	-3.956027	1.598422
H	-3.509895	-4.293532	-0.663936

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	1.753470
Cl2	C18	1.766966
S3	O6	1.447915
S3	O7	1.448735
S3	N9	1.621035
S3	N8	1.705373
S4	C18	1.810640
S4	N8	1.685856
F5	C18	1.340092
N8	C10	1.432606
N9	C11	1.456286
N9	C12	1.454576
C10	C13	1.387568
C10	C14	1.388281
C11	H20	1.085765
C11	H21	1.091903
C11	H19	1.087994
C12	H23	1.087429
C12	H22	1.088917
C12	H24	1.091486
C13	H25	1.081823
C13	C15	1.386501
C14	H26	1.083297
C14	C16	1.386815
C15	C17	1.388155
C15	H27	1.082133
C16	C17	1.388171
C16	H28	1.081934
C17	H29	1.082229

Solvation input


CPCM Dielectric	-0.02175172Eh
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	-2426.24543135	Eh
Nuclear Repulsion	2145.08812734	Eh
Electronic Energy	-4571.33355868	Eh
One Electron Energy	-7611.31258691	Eh
Two Electron Energy	3039.97902822	Eh
Potential Energy	-4846.74038845	Eh
Kinetic Energy	2420.49495710	Eh
Virial Ratio	2.00237574
Dispersion correction	-0.018084792	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.20541	21.94827	0.74286
y	6.85222	-6.78795	0.06428
z	-0.66915	-0.68590	-1.35505
μ [Debye]			3.93129

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2426.24543135	Eh
Final Single Point Energy	-2426.26351614
CPCM Dielectric	-0.02175172	Eh
Nuclear Repulsion	2145.08812734	Eh
Dispersion correction	-0.018084792	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License