diclosulam_CONF62_octanol

Title:	diclosulam_CONF62_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/430456
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_CONF62_octanol
Cl	-0.701516	1.993681	0.899986
Cl	-4.663428	-1.451031	-0.315782
S	-1.180465	-1.807312	0.566695
F	5.242653	1.485874	1.760442
O	3.063480	0.250039	-2.005348
O	-1.193548	-2.829131	1.587228
O	-1.485597	-2.078018	-0.818496
N	2.157304	-0.193149	-0.008364
N	-2.182602	-0.610285	1.071179
N	1.048558	-0.760288	-0.500268
N	1.030743	-0.786623	1.766382
N	4.190472	0.872463	-0.100943
C	0.437644	-1.082286	0.606168
C	2.143818	-0.205386	1.367336
C	3.191466	0.334116	-0.719509
C	-2.708233	0.339711	0.178361
C	3.227688	0.374622	2.044855
C	-2.121057	1.593800	0.005166
C	-3.872282	0.059738	-0.540058
C	4.186465	0.890534	1.230867
C	4.138022	0.714314	-2.856642
C	-2.661244	2.536211	-0.852472
C	-4.419658	0.987228	-1.411264
C	-3.807297	2.220230	-1.563135
C	5.231232	-0.317425	-2.979917
H	-2.157582	-0.397277	2.064826
H	3.274761	0.406743	3.122630
H	3.651669	0.887228	-3.814352
H	4.513952	1.667745	-2.484740
H	-2.191709	3.503311	-0.967294
H	-5.320462	0.752678	-1.961416
H	-4.233786	2.949311	-2.239118
H	5.962414	0.038128	-3.706746
H	5.754876	-0.483893	-2.038794
H	4.841024	-1.269987	-3.339179

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	1.725023
Cl2	C19	1.720068
S3	C13	1.773555
S3	O7	1.444002
S3	O6	1.444220
S3	N9	1.640627
F4	C20	1.323032
O5	C15	1.294925
O5	C21	1.447375
N8	C15	1.361333
N8	C14	1.375821
N8	N10	1.339005
N9	C16	1.405669
N9	H26	1.016530
N10	C13	1.304262
N11	C14	1.317577
N11	C13	1.336144
N12	C15	1.292461
N12	C20	1.331939
C14	C17	1.403644
C16	C18	1.395533
C16	C19	1.396252
C17	C20	1.359410
C17	H27	1.079281
C18	C22	1.384010
C19	C23	1.385229
C21	H28	1.087955
C21	H29	1.090259
C21	C25	1.508241
C22	H30	1.081170
C22	C24	1.385036
C23	H31	1.081263
C23	C24	1.385043
C24	H32	1.081853
C25	H34	1.089783
C25	H35	1.090278
C25	H33	1.090562

Solvation input


CPCM Dielectric	-0.03823947Eh
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	-2419.40588973	Eh
Nuclear Repulsion	2817.43522484	Eh
Electronic Energy	-5236.84111457	Eh
One Electron Energy	-8930.71549424	Eh
Two Electron Energy	3693.87437967	Eh
Potential Energy	-4832.38550218	Eh
Kinetic Energy	2412.97961245	Eh
Virial Ratio	2.00266321
Dispersion correction	-0.019633733	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.42660	-14.20282	1.22378
y	5.37090	-2.06532	3.30559
z	-16.88514	15.77883	-1.10630
μ [Debye]			9.39036

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2419.40588973	Eh
Final Single Point Energy	-2419.42552346
CPCM Dielectric	-0.03823947	Eh
Nuclear Repulsion	2817.43522484	Eh
Dispersion correction	-0.019633733	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License