Ethiofencarb_CONF64_water

Title:	Ethiofencarb_CONF64_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384220
Program:	Orca 5.0.3 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C11H15NO2S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

30
Ethiofencarb_CONF64_water
S	0.015698	2.056988	-0.584208
O	0.689732	-1.098636	-0.973950
O	1.613893	-0.599149	1.034768
N	2.827143	-0.527300	-0.883495
C	-1.512079	-0.286158	-0.564618
C	-1.238866	0.970244	-1.333787
C	-0.546570	-1.272313	-0.383332
C	-2.764909	-0.500865	0.004749
C	-0.808206	-2.432285	0.324279
C	-3.043824	-1.654397	0.723353
C	-0.636605	2.235082	1.099816
C	-2.064669	-2.624025	0.880511
C	0.348687	3.031140	1.935100
C	1.713875	-0.708116	-0.170512
C	4.025919	0.006070	-0.282515
H	-0.860243	0.749597	-2.333554
H	-2.167435	1.527261	-1.461529
H	-3.530975	0.255166	-0.117626
H	-0.036604	-3.184356	0.431614
H	-1.607054	2.733024	1.065059
H	-0.783814	1.246013	1.535490
H	-4.025588	-1.796105	1.155225
H	-2.273018	-3.529015	1.435105
H	-0.037245	3.152787	2.947152
H	1.310486	2.521943	2.004971
H	0.519276	4.026566	1.524661
H	2.761398	-0.538280	-1.889276
H	3.943861	1.074831	-0.075448
H	4.854136	-0.147209	-0.968789
H	4.261903	-0.511107	0.645076

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	C6	1.821212
S1	C11	1.814705
O2	C14	1.359002
O2	C7	1.381100
O3	C14	1.214319
N4	C14	1.334318
N4	H27	1.007987
N4	C15	1.443165
C5	C6	1.498270
C5	C8	1.392789
C5	C7	1.391968
C6	H16	1.091593
C6	H17	1.090333
C7	C9	1.383727
C8	C10	1.387379
C8	H18	1.083243
C9	C12	1.387392
C9	H19	1.082821
C10	H22	1.081876
C10	C12	1.386947
C11	H21	1.090752
C11	H20	1.091295
C11	C13	1.517303
C12	H23	1.081661
C13	H24	1.089950
C13	H26	1.090153
C13	H25	1.090514
C15	H29	1.086467
C15	H28	1.091724
C15	H30	1.087927

Solvation input


CPCM Dielectric	-0.03024105Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1031.70875200	Eh
Nuclear Repulsion	1153.45250322	Eh
Electronic Energy	-2185.16125521	Eh
One Electron Energy	-3703.74156094	Eh
Two Electron Energy	1518.58030572	Eh
Potential Energy	-2059.93080946	Eh
Kinetic Energy	1028.22205746	Eh
Virial Ratio	2.00339099
Dispersion correction	-0.013726486	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.17755	-2.37015	-0.19259
y	7.01380	-7.04615	-0.03234
z	5.38181	-6.39980	-1.01799
μ [Debye]			2.63471

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1031.708752	Eh
Final Single Point Energy	-1031.72247848
CPCM Dielectric	-0.03024105	Eh
Nuclear Repulsion	1153.45250322	Eh
Dispersion correction	-0.013726486	Eh

Report data

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