diclosulam_CONF107_octanol

Title:	diclosulam_CONF107_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/430463
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_CONF107_octanol
Cl	-4.257902	1.029764	1.970383
Cl	-0.921220	-1.142713	-1.666252
S	-1.052720	1.967685	0.624058
F	4.850180	-0.095274	-3.180767
O	3.114281	-1.416351	0.775986
O	-1.188986	3.352668	0.241167
O	-1.073555	1.527755	1.998359
N	2.116620	0.231975	-0.369022
N	-2.217397	1.125828	-0.176474
N	1.133718	0.427553	0.518162
N	0.916508	1.831372	-1.248406
N	4.003039	-0.756264	-1.233466
C	0.470789	1.384696	-0.071922
C	1.986178	1.085084	-1.440021
C	3.125628	-0.678202	-0.287710
C	-2.577669	-0.169830	0.232824
C	2.940090	1.011682	-2.466765
C	-3.514559	-0.345425	1.253460
C	-2.044381	-1.312135	-0.366275
C	3.899021	0.067389	-2.275167
C	4.144911	-2.422005	0.927087
C	-3.883032	-1.610049	1.680948
C	-2.414030	-2.582808	0.038536
C	-3.325259	-2.721638	1.071925
C	3.935411	-3.085775	2.260475
H	-2.379582	1.401860	-1.140803
H	2.895120	1.654341	-3.332722
H	4.061546	-3.135234	0.105747
H	5.122174	-1.940943	0.869652
H	-4.605168	-1.727029	2.477008
H	-1.991252	-3.454166	-0.441809
H	-3.612914	-3.711393	1.399527
H	4.031856	-2.378057	3.083759
H	2.961300	-3.570626	2.324200
H	4.698788	-3.853033	2.389216

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	1.719791
Cl2	C19	1.726307
S3	O6	1.443382
S3	O7	1.443148
S3	N9	1.645007
S3	C13	1.773512
F4	C20	1.323357
O5	C21	1.447885
O5	C15	1.294775
N8	C14	1.375445
N8	C15	1.361298
N8	N10	1.338448
N9	H26	1.016085
N9	C16	1.405721
N10	C13	1.305296
N11	C14	1.318278
N11	C13	1.335028
N12	C15	1.292439
N12	C20	1.332053
C14	C17	1.403403
C16	C18	1.396529
C16	C19	1.395771
C17	C20	1.359392
C17	H27	1.079312
C18	C22	1.384844
C19	C23	1.383879
C21	C25	1.504129
C21	H29	1.090762
C21	H28	1.090983
C22	C24	1.384792
C22	H30	1.081146
C23	C24	1.384740
C23	H31	1.081082
C24	H32	1.081519
C25	H33	1.089937
C25	H34	1.089970
C25	H35	1.089956

Solvation input


CPCM Dielectric	-0.03886530Eh
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	-2419.40722180	Eh
Nuclear Repulsion	2831.33066024	Eh
Electronic Energy	-5250.73788204	Eh
One Electron Energy	-8958.37937700	Eh
Two Electron Energy	3707.64149497	Eh
Potential Energy	-4832.39281836	Eh
Kinetic Energy	2412.98559657	Eh
Virial Ratio	2.00266128
Dispersion correction	-0.019541107	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.79502	-11.77126	1.02376
y	-19.11512	15.38261	-3.73251
z	9.83657	-10.79368	-0.95711
μ [Debye]			10.13402

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2419.4072218	Eh
Final Single Point Energy	-2419.4267629
CPCM Dielectric	-0.0388653	Eh
Nuclear Repulsion	2831.33066024	Eh
Dispersion correction	-0.019541107	Eh

Report data

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