diclosulam_CONF80_octanol

Title:	diclosulam_CONF80_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/430442
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_CONF80_octanol
Cl	-4.726833	-1.569685	0.443848
Cl	-0.665294	1.920690	1.089445
S	-1.123391	-1.824019	0.226036
F	4.362515	2.240820	-2.433640
O	3.857420	-0.218495	1.330540
O	-0.685956	-2.902102	1.081945
O	-1.901416	-2.033655	-0.970251
N	2.193499	-0.124384	-0.159766
N	-1.960351	-0.783568	1.191917
N	1.373699	-0.927742	0.527423
N	0.393771	-0.231365	-1.394383
N	4.131702	1.037126	-0.576614
C	0.336509	-0.940679	-0.264963
C	1.602015	0.295748	-1.326818
C	3.452033	0.255395	0.196198
C	-2.743734	0.252009	0.653127
C	2.336385	1.141534	-2.172373
C	-4.058762	0.004535	0.254401
C	-2.266486	1.560162	0.551710
C	3.578662	1.452541	-1.715020
C	5.191170	0.097261	1.798604
C	-4.856102	1.015798	-0.255114
C	-3.056153	2.584734	0.061103
C	-4.347636	2.300325	-0.350269
C	6.235313	-0.776377	1.151276
H	-1.545760	-0.635387	2.108863
H	1.933127	1.504593	-3.105245
H	5.389312	1.157612	1.641718
H	5.135442	-0.087028	2.869010
H	-5.870992	0.805468	-0.562662
H	-2.668014	3.591743	-0.001598
H	-4.970930	3.093698	-0.739599
H	6.017715	-1.834360	1.298943
H	6.338055	-0.582685	0.084026
H	7.197503	-0.567155	1.620297

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	1.720575
Cl2	C19	1.727123
S3	C13	1.775578
S3	O7	1.442350
S3	O6	1.444366
S3	N9	1.648019
F4	C20	1.323716
O5	C21	1.448335
O5	C15	1.294466
N8	N10	1.337791
N8	C14	1.374181
N8	C15	1.361929
N9	C16	1.405846
N9	H26	1.017169
N10	C13	1.305299
N11	C14	1.319950
N11	C13	1.334914
N12	C15	1.292398
N12	C20	1.332063
C14	C17	1.403430
C16	C19	1.396179
C16	C18	1.396254
C17	C20	1.359834
C17	H27	1.079203
C18	C22	1.384922
C19	C23	1.383480
C21	H28	1.090054
C21	H29	1.087583
C21	C25	1.507485
C22	C24	1.384775
C22	H30	1.081123
C23	H31	1.081041
C23	C24	1.384935
C24	H32	1.081441
C25	H33	1.090175
C25	H34	1.089539
C25	H35	1.090671

Solvation input


CPCM Dielectric	-0.03854088Eh
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	-2419.40554933	Eh
Nuclear Repulsion	2810.49113718	Eh
Electronic Energy	-5229.89668651	Eh
One Electron Energy	-8916.77824796	Eh
Two Electron Energy	3686.88156144	Eh
Potential Energy	-4832.38265998	Eh
Kinetic Energy	2412.97711064	Eh
Virial Ratio	2.00266411
Dispersion correction	-0.019610750	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.24693	-17.66137	1.58556
y	3.22589	-0.06553	3.16036
z	4.80159	-3.93177	0.86982
μ [Debye]			9.25524

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2419.40554933	Eh
Final Single Point Energy	-2419.42516008
CPCM Dielectric	-0.03854088	Eh
Nuclear Repulsion	2810.49113718	Eh
Dispersion correction	-0.019610750	Eh

Report data

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