Ethiofencarb_CONF16_water

Title:	Ethiofencarb_CONF16_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384229
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_CONF16_water
S	0.325478	2.050989	-0.318338
O	0.768626	-1.140493	-0.996898
O	1.761584	-1.007253	1.035475
N	2.949647	-0.775217	-0.884012
C	-1.345923	-0.161827	-0.535474
C	-0.936592	1.101652	-1.225667
C	-0.478715	-1.244200	-0.415232
C	-2.618771	-0.292098	0.014017
C	-0.853989	-2.418842	0.212114
C	-3.010434	-1.459185	0.655227
C	-0.541965	2.386642	1.238860
C	-2.128729	-2.525665	0.750333
C	-1.726487	3.320935	1.100060
C	1.834962	-0.958676	-0.175502
C	4.207896	-0.480303	-0.239678
H	-0.490858	0.900456	-2.201167
H	-1.809942	1.729048	-1.402792
H	-3.311451	0.536912	-0.066807
H	-0.160936	-3.248644	0.268912
H	-0.836346	1.439475	1.694618
H	0.215535	2.823343	1.891893
H	-4.005172	-1.536257	1.073390
H	-2.427349	-3.441494	1.242642
H	-2.180957	3.496863	2.076710
H	-1.424663	4.284756	0.690966
H	-2.499928	2.906839	0.452882
H	2.875383	-0.641788	-1.880253
H	4.222402	0.516934	0.202746
H	4.994958	-0.533534	-0.985951
H	4.432615	-1.209154	0.536208

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	C11	1.813832
S1	C6	1.821348
O2	C14	1.358242
O2	C7	1.380199
O3	C14	1.214170
N4	H27	1.007876
N4	C14	1.333479
N4	C15	1.444068
C5	C8	1.392499
C5	C6	1.496762
C5	C7	1.392135
C6	H17	1.089834
C6	H16	1.091219
C7	C9	1.383538
C8	H18	1.083326
C8	C10	1.388035
C9	C12	1.387823
C9	H19	1.082645
C10	H22	1.081806
C10	C12	1.387021
C11	H21	1.091314
C11	C13	1.515012
C11	H20	1.091559
C12	H23	1.081797
C13	H25	1.089682
C13	H24	1.091485
C13	H26	1.090195
C15	H28	1.091069
C15	H29	1.085921
C15	H30	1.087990

Solvation input


CPCM Dielectric	-0.03269269Eh
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	-1031.70982155	Eh
Nuclear Repulsion	1145.56466070	Eh
Electronic Energy	-2177.27448225	Eh
One Electron Energy	-3687.81527028	Eh
Two Electron Energy	1510.54078803	Eh
Potential Energy	-2059.93427187	Eh
Kinetic Energy	1028.22445032	Eh
Virial Ratio	2.00338970
Dispersion correction	-0.013617600	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.12225	1.82945	-0.29280
y	7.69389	-7.44186	0.25203
z	3.48823	-4.62369	-1.13546
μ [Debye]			3.04858

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1031.70982155	Eh
Final Single Point Energy	-1031.72343915
CPCM Dielectric	-0.03269269	Eh
Nuclear Repulsion	1145.5646607	Eh
Dispersion correction	-0.013617600	Eh

Report data

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