diclosulam_CONF63_octanol

Title:	diclosulam_CONF63_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/430455
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_CONF63_octanol
Cl	-4.313389	0.668042	2.267485
Cl	-1.123212	-0.307520	-1.963009
S	-0.853856	1.317897	1.498710
F	4.795453	0.729414	-3.109092
O	3.137419	-1.986738	0.106164
O	-0.742118	2.687536	1.943835
O	-1.026708	0.209239	2.408305
N	2.183087	0.002126	-0.261632
N	-2.081507	1.252561	0.412065
N	1.229520	-0.148931	0.666923
N	1.042647	1.861878	-0.362750
N	4.000454	-0.613356	-1.524172
C	0.601053	0.986413	0.544252
C	2.066161	1.219861	-0.889201
C	3.157695	-0.891445	-0.584357
C	-2.764130	0.053811	0.147146
C	2.979873	1.529378	-1.908353
C	-3.834417	-0.335656	0.954295
C	-2.423935	-0.767936	-0.927595
C	3.894235	0.554294	-2.156036
C	4.174909	-2.975442	-0.103604
C	-4.533415	-1.504791	0.706837
C	-3.118077	-1.934820	-1.195445
C	-4.167386	-2.298310	-0.367742
C	5.440214	-2.616289	0.633077
H	-2.136859	2.016678	-0.254929
H	2.939116	2.464447	-2.445802
H	3.738672	-3.891333	0.288228
H	4.344539	-3.104243	-1.172463
H	-5.358240	-1.791858	1.343954
H	-2.839613	-2.556325	-2.035049
H	-4.711562	-3.211774	-0.565725
H	6.149621	-3.437049	0.522051
H	5.910659	-1.716784	0.237562
H	5.255309	-2.478416	1.698411

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	1.720840
Cl2	C19	1.725093
S3	O7	1.444425
S3	O6	1.444484
S3	N9	1.640790
S3	C13	1.771336
F4	C20	1.323320
O5	C15	1.294951
O5	C21	1.448421
N8	C15	1.361059
N8	C14	1.374916
N8	N10	1.339523
N9	H26	1.015785
N9	C16	1.404691
N10	C13	1.303467
N11	C14	1.317922
N11	C13	1.335701
N12	C15	1.292605
N12	C20	1.331894
C14	C17	1.403332
C16	C18	1.395954
C16	C19	1.395016
C17	C20	1.359483
C17	H27	1.079290
C18	C22	1.384453
C19	C23	1.383906
C21	H28	1.087516
C21	H29	1.089873
C21	C25	1.507543
C22	C24	1.385052
C22	H30	1.081047
C23	C24	1.385015
C23	H31	1.081085
C24	H32	1.081546
C25	H33	1.090519
C25	H35	1.090016
C25	H34	1.089431

Solvation input


CPCM Dielectric	-0.03857426Eh
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	-2419.40608675	Eh
Nuclear Repulsion	2812.88422382	Eh
Electronic Energy	-5232.29031057	Eh
One Electron Energy	-8921.64370507	Eh
Two Electron Energy	3689.35339450	Eh
Potential Energy	-4832.39861063	Eh
Kinetic Energy	2412.99252389	Eh
Virial Ratio	2.00265793
Dispersion correction	-0.019574645	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.21419	-14.55589	0.65830
y	-17.65044	15.14991	-2.50053
z	0.36815	-2.91810	-2.54994
μ [Debye]			9.23070

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2419.40608675	Eh
Final Single Point Energy	-2419.42566139
CPCM Dielectric	-0.03857426	Eh
Nuclear Repulsion	2812.88422382	Eh
Dispersion correction	-0.019574645	Eh

Report data

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