fenoxasulfone_CONF76_octanol

Title:	fenoxasulfone_CONF76_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367782
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H17Cl2NO4S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

39
fenoxasulfone_CONF76_octanol
Cl	0.471180	-1.568969	-2.157066
Cl	-2.426313	-0.689882	3.257733
S	2.785877	-0.127358	0.915255
O	1.980145	1.873479	-2.223499
O	4.197996	-0.344623	0.635186
O	2.374869	0.393838	2.214884
O	-3.608507	-0.483213	0.656996
N	2.608979	0.983681	-1.449343
C	0.973741	2.626418	-1.451022
C	1.003713	1.954272	-0.065618
C	2.112205	0.988597	-0.284175
C	-0.352865	2.467712	-2.162254
C	1.440081	4.066890	-1.401237
C	1.903517	-1.671796	0.603291
C	0.431553	-1.437030	0.559609
C	-0.292183	-1.325502	-0.621827
C	-0.264775	-1.241990	1.753180
C	-1.605056	-0.932328	1.760920
C	-1.644973	-1.019345	-0.631830
C	-2.320884	-0.801478	0.563386
C	-4.368361	-0.280129	-0.535137
C	-5.755392	0.145401	-0.129354
H	1.230032	2.657672	0.736965
H	0.065937	1.454975	0.188391
H	-0.644435	1.419203	-2.232047
H	-1.132670	2.995452	-1.612476
H	-0.315200	2.884152	-3.169641
H	1.509855	4.496656	-2.401305
H	0.731907	4.666427	-0.828272
H	2.415437	4.151950	-0.919715
H	2.193229	-2.332128	1.425175
H	2.310143	-2.083741	-0.319375
H	0.259583	-1.339875	2.694443
H	-2.161622	-0.951976	-1.578695
H	-4.402304	-1.206549	-1.116560
H	-3.893701	0.489800	-1.151351
H	-5.738832	1.074540	0.440584
H	-6.253572	-0.620905	0.464850
H	-6.353456	0.314128	-1.024756

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	C16	1.731750
Cl2	C18	1.724440
S3	O5	1.455927
S3	O6	1.459318
S3	C14	1.805871
S3	C11	1.771390
O4	N8	1.336596
O4	C9	1.475292
O7	C21	1.428216
O7	C20	1.329672
N8	C11	1.266659
C9	C13	1.514896
C9	C10	1.540137
C9	C12	1.513579
C10	H24	1.092356
C10	H23	1.090931
C10	C11	1.486287
C12	H27	1.090720
C12	H26	1.090349
C12	H25	1.090530
C13	H30	1.091063
C13	H28	1.090735
C13	H29	1.090525
C14	H32	1.089200
C14	C15	1.491208
C14	H31	1.093373
C15	C17	1.395538
C15	C16	1.389972
C16	C19	1.387037
C17	C18	1.375610
C17	H33	1.081901
C18	C20	1.401292
C19	H34	1.080749
C19	C20	1.390274
C21	H36	1.094446
C21	C22	1.506516
C21	H35	1.094285
C22	H37	1.090139
C22	H39	1.089906
C22	H38	1.090177

Solvation input


CPCM Dielectric	-0.03658396Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2218.04214260	Eh
Nuclear Repulsion	2468.87660389	Eh
Electronic Energy	-4686.91874649	Eh
One Electron Energy	-7958.37962317	Eh
Two Electron Energy	3271.46087668	Eh
Potential Energy	-4430.09045364	Eh
Kinetic Energy	2212.04831104	Eh
Virial Ratio	2.00270963
Dispersion correction	-0.024895123	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.67645	13.06319	-3.61326
y	19.52929	-19.04402	0.48527
z	-12.47303	11.21795	-1.25508
μ [Debye]			9.80040

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2218.0421426	Eh
Final Single Point Energy	-2218.06703772
CPCM Dielectric	-0.03658396	Eh
Nuclear Repulsion	2468.87660389	Eh
Dispersion correction	-0.024895123	Eh

Report data

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