diclosulam_CONF105_octanol

Title:	diclosulam_CONF105_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/430464
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C13H10Cl2FN5O3S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

35
diclosulam_CONF105_octanol
Cl	-0.406553	0.356512	2.198090
Cl	-4.631581	-0.281853	-1.095471
S	-1.318957	-1.764774	-0.897173
F	5.458092	-0.702320	1.659719
O	2.753204	1.711682	-1.036786
O	-1.426593	-3.204441	-0.877230
O	-1.651386	-0.968277	-2.054611
N	2.053076	-0.268455	-0.260232
N	-2.216971	-1.204358	0.367789
N	0.861212	-0.224137	-0.866501
N	1.090353	-2.140673	0.322799
N	4.134769	0.497991	0.336989
C	0.354611	-1.361299	-0.472951
C	2.193999	-1.431378	0.458918
C	3.031172	0.676845	-0.310757
C	-2.491849	0.170359	0.488987
C	3.393926	-1.636588	1.157740
C	-1.717769	1.014909	1.287787
C	-3.581134	0.729129	-0.182792
C	4.292464	-0.623201	1.038712
C	3.751578	2.753110	-1.168290
C	-1.991692	2.367196	1.393283
C	-3.857846	2.083659	-0.101683
C	-3.055310	2.896064	0.681230
C	3.207200	3.777162	-2.126197
H	-2.161008	-1.762899	1.215102
H	3.568090	-2.527840	1.741120
H	3.941905	3.183288	-0.184131
H	4.677230	2.311107	-1.538938
H	-1.378763	3.001428	2.018589
H	-4.699809	2.499106	-0.637575
H	-3.269867	3.953964	0.748214
H	2.283105	4.224361	-1.760138
H	3.942266	4.574198	-2.237205
H	3.026457	3.350735	-3.112878

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	1.726681
Cl2	C19	1.720031
S3	C13	1.773016
S3	O6	1.443823
S3	O7	1.443807
S3	N9	1.649431
F4	C20	1.323102
O5	C15	1.294323
O5	C21	1.448660
N8	N10	1.337933
N8	C15	1.361182
N8	C14	1.374564
N9	H26	1.016385
N9	C16	1.407158
N10	C13	1.305628
N11	C14	1.318963
N11	C13	1.334900
N12	C15	1.292087
N12	C20	1.332049
C14	C17	1.403670
C16	C19	1.396443
C16	C18	1.396619
C17	C20	1.359592
C17	H27	1.079350
C18	C22	1.383779
C19	C23	1.384883
C21	H29	1.090678
C21	H28	1.090801
C21	C25	1.504199
C22	H30	1.081175
C22	C24	1.384920
C23	H31	1.081054
C23	C24	1.384564
C24	H32	1.081515
C25	H34	1.089913
C25	H33	1.089926
C25	H35	1.089976

Solvation input


CPCM Dielectric	-0.03886775Eh
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	-2419.40706215	Eh
Nuclear Repulsion	2843.12223725	Eh
Electronic Energy	-5262.52929940	Eh
One Electron Energy	-8981.87440990	Eh
Two Electron Energy	3719.34511050	Eh
Potential Energy	-4832.38666287	Eh
Kinetic Energy	2412.97960071	Eh
Virial Ratio	2.00266370
Dispersion correction	-0.019769490	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.90150	-9.35945	1.54205
y	21.84862	-18.44943	3.39919
z	-6.55210	8.25152	1.69942
μ [Debye]			10.42460

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2419.40706215	Eh
Final Single Point Energy	-2419.42683164
CPCM Dielectric	-0.03886775	Eh
Nuclear Repulsion	2843.12223725	Eh
Dispersion correction	-0.019769490	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License