diclosulam_CONF76_octanol

Title:	diclosulam_CONF76_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/430444
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_CONF76_octanol
Cl	-0.272491	-0.045834	2.114008
Cl	-4.732151	-0.085463	-0.922992
S	-1.401856	-1.481999	-1.295059
F	5.533074	-1.115997	1.017474
O	2.748155	1.910031	-0.855438
O	-1.527492	-2.890343	-1.587584
O	-1.804203	-0.452460	-2.223097
N	2.037206	-0.192006	-0.537934
N	-2.200218	-1.222606	0.121123
N	0.815892	0.004262	-1.051648
N	1.059024	-2.136307	-0.345066
N	4.169365	0.380171	0.099474
C	0.302836	-1.186868	-0.900694
C	2.185062	-1.491425	-0.112530
C	3.036296	0.725871	-0.417487
C	-2.494145	0.075062	0.576929
C	3.413185	-1.872443	0.449708
C	-1.683174	0.738118	1.500792
C	-3.654828	0.722435	0.147603
C	4.335419	-0.875647	0.508810
C	3.735668	2.963274	-0.725994
C	-1.999200	2.001584	1.968448
C	-3.978191	1.992345	0.596275
C	-3.143869	2.625813	1.502028
C	3.754629	3.547576	0.664009
H	-2.113076	-1.966853	0.807125
H	3.590232	-2.877791	0.800299
H	4.712799	2.581994	-1.022069
H	3.419484	3.702517	-1.458164
H	-1.358333	2.493803	2.686760
H	-4.879350	2.479027	0.250135
H	-3.395844	3.614871	1.859973
H	4.091186	2.831693	1.412975
H	4.450311	4.387515	0.674614
H	2.773601	3.925035	0.952225

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	1.726453
Cl2	C19	1.720319
S3	C13	1.774430
S3	O6	1.443880
S3	O7	1.443291
S3	N9	1.646280
F4	C20	1.323210
O5	C15	1.295014
O5	C21	1.449572
N8	N10	1.339414
N8	C15	1.362052
N8	C14	1.375253
N9	C16	1.406447
N9	H26	1.015921
N10	C13	1.305682
N11	C14	1.318297
N11	C13	1.334907
N12	C15	1.292518
N12	C20	1.331243
C14	C17	1.403415
C16	C19	1.396638
C16	C18	1.396725
C17	C20	1.359269
C17	H27	1.079344
C18	C22	1.383807
C19	C23	1.385114
C21	C25	1.507938
C21	H28	1.089871
C21	H29	1.087440
C22	C24	1.384730
C22	H30	1.081186
C23	C24	1.384833
C23	H31	1.081092
C24	H32	1.081597
C25	H33	1.089362
C25	H35	1.089936
C25	H34	1.090680

Solvation input


CPCM Dielectric	-0.03864123Eh
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	-2419.40569880	Eh
Nuclear Repulsion	2845.43460532	Eh
Electronic Energy	-5264.84030412	Eh
One Electron Energy	-8986.49818667	Eh
Two Electron Energy	3721.65788255	Eh
Potential Energy	-4832.37583405	Eh
Kinetic Energy	2412.97013525	Eh
Virial Ratio	2.00266707
Dispersion correction	-0.020133722	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.06298	-10.41799	1.64499
y	21.07177	-18.18385	2.88792
z	3.98612	-1.41851	2.56761
μ [Debye]			10.67516

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2419.4056988	Eh
Final Single Point Energy	-2419.42583253
CPCM Dielectric	-0.03864123	Eh
Nuclear Repulsion	2845.43460532	Eh
Dispersion correction	-0.020133722	Eh

Report data

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