fenoxasulfone_CONF8_water

Title:	fenoxasulfone_CONF8_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367753
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_CONF8_water
Cl	0.560079	-3.213547	1.498122
Cl	-2.731403	0.847055	-1.834323
S	2.794129	-0.374044	0.146751
O	2.160557	2.895146	-1.707615
O	4.173356	-0.563729	-0.289871
O	2.468037	-0.469309	1.565227
O	-3.722883	-0.737525	0.327241
N	2.656466	1.671453	-1.487030
C	1.336947	3.347418	-0.568557
C	1.368422	2.149558	0.399948
C	2.247483	1.231585	-0.366646
C	-0.047983	3.636990	-1.103950
C	2.005664	4.578777	0.004434
C	1.756698	-1.509440	-0.796597
C	0.312968	-1.353592	-0.461491
C	-0.315789	-2.052588	0.563050
C	-0.467490	-0.458938	-1.191313
C	-1.800288	-0.265943	-0.901400
C	-1.657733	-1.878385	0.860368
C	-2.424499	-0.972442	0.133797
C	-4.427556	-1.390470	1.388254
C	-4.161011	-0.764337	2.738365
H	1.798096	2.405411	1.369844
H	0.380504	1.719348	0.577592
H	-0.692468	3.975701	-0.292555
H	-0.022771	4.422372	-1.860395
H	-0.500830	2.746965	-1.541603
H	1.433784	4.943400	0.857885
H	3.017156	4.358111	0.347482
H	2.053836	5.380898	-0.733052
H	2.149953	-2.504555	-0.576405
H	1.955189	-1.297439	-1.848361
H	-0.016638	0.089158	-2.008917
H	-2.094205	-2.458653	1.660750
H	-4.208961	-2.461230	1.388176
H	-5.477703	-1.278381	1.123849
H	-4.430533	0.291701	2.742241
H	-3.120893	-0.856250	3.050879
H	-4.774107	-1.267444	3.486418

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	1.728968
Cl2	C18	1.725133
S3	C11	1.772129
S3	O5	1.459070
S3	O6	1.458590
S3	C14	1.804243
O4	N8	1.338659
O4	C9	1.476596
O7	C20	1.333569
O7	C21	1.431311
N8	C11	1.271224
C9	C13	1.513851
C9	C10	1.540734
C9	C12	1.512788
C10	H24	1.092071
C10	H23	1.091228
C10	C11	1.484281
C12	H25	1.090160
C12	H26	1.090720
C12	H27	1.090300
C13	H29	1.090638
C13	H30	1.090690
C13	H28	1.090126
C14	H32	1.091124
C14	C15	1.490282
C14	H31	1.092423
C15	C16	1.390545
C15	C17	1.393614
C16	C19	1.385481
C17	H33	1.082660
C17	C18	1.377551
C18	C20	1.400148
C19	C20	1.391606
C19	H34	1.080662
C21	C22	1.511916
C21	H35	1.092845
C21	H36	1.088707
C22	H37	1.089896
C22	H38	1.089935
C22	H39	1.090223

Solvation input


CPCM Dielectric	-0.04371798Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2218.03660218	Eh
Nuclear Repulsion	2439.15099534	Eh
Electronic Energy	-4657.18759752	Eh
One Electron Energy	-7899.11256944	Eh
Two Electron Energy	3241.92497191	Eh
Potential Energy	-4430.05672689	Eh
Kinetic Energy	2212.02012471	Eh
Virial Ratio	2.00271990
Dispersion correction	-0.023939104	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.41509	6.91813	-3.49696
y	19.73372	-19.27766	0.45606
z	8.19370	-7.46316	0.73054
μ [Debye]			9.15414

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2218.03660218	Eh
Final Single Point Energy	-2218.06054128
CPCM Dielectric	-0.04371798	Eh
Nuclear Repulsion	2439.15099534	Eh
Dispersion correction	-0.023939104	Eh

Report data

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