Ethiofencarb_CONF23_water

Title:	Ethiofencarb_CONF23_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384228
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_CONF23_water
S	-1.512127	2.469213	-0.414761
O	0.929113	-0.446765	0.581258
O	1.784910	-1.863422	-0.956173
N	3.092866	-0.351000	0.124832
C	-1.224953	-0.291888	-0.449346
C	-0.855057	0.958291	-1.189782
C	-0.337774	-0.962063	0.384980
C	-2.514665	-0.813111	-0.563022
C	-0.701564	-2.107646	1.077213
C	-2.895175	-1.956738	0.117836
C	-0.528225	2.569458	1.105879
C	-1.986213	-2.606181	0.944817
C	0.914414	2.980967	0.885775
C	1.940306	-0.958629	-0.161154
C	4.304837	-0.650384	-0.602124
H	0.219006	1.058992	-1.341042
H	-1.306305	0.942831	-2.182962
H	-3.226723	-0.308504	-1.205130
H	0.017428	-2.596839	1.722295
H	-1.042200	3.309364	1.721810
H	-0.601178	1.622936	1.643867
H	-3.900639	-2.340452	0.007076
H	-2.274811	-3.498807	1.483491
H	1.437875	2.307753	0.207145
H	0.974860	3.985868	0.468818
H	1.455507	2.976478	1.833658
H	3.070881	0.477368	0.700123
H	4.467658	-1.722832	-0.662401
H	5.142867	-0.216459	-0.066408
H	4.295275	-0.240706	-1.612231

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	1.813962
S1	C6	1.820792
O2	C14	1.354877
O2	C7	1.381687
O3	C14	1.214435
N4	C15	1.444635
N4	C14	1.333940
N4	H27	1.008780
C5	C6	1.499339
C5	C7	1.390079
C5	C8	1.395691
C6	H17	1.090995
C6	H16	1.089326
C7	C9	1.387044
C8	H18	1.083493
C8	C10	1.384283
C9	H19	1.082770
C9	C12	1.384337
C10	H22	1.081879
C10	C12	1.389923
C11	H21	1.091172
C11	H20	1.091330
C11	C13	1.516243
C12	H23	1.081776
C13	H26	1.091460
C13	H25	1.089648
C13	H24	1.089847
C15	H29	1.085162
C15	H30	1.090066
C15	H28	1.086411

Solvation input


CPCM Dielectric	-0.03326278Eh
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	-1031.70913408	Eh
Nuclear Repulsion	1131.86524312	Eh
Electronic Energy	-2163.57437720	Eh
One Electron Energy	-3659.55896774	Eh
Two Electron Energy	1495.98459054	Eh
Potential Energy	-2059.92908161	Eh
Kinetic Energy	1028.21994753	Eh
Virial Ratio	2.00339342
Dispersion correction	-0.013802121	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.26499	-6.99277	1.27221
y	5.48148	-4.65705	0.82443
z	2.31834	-1.26804	1.05030
μ [Debye]			4.68777

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1031.70913408	Eh
Final Single Point Energy	-1031.7229362
CPCM Dielectric	-0.03326278	Eh
Nuclear Repulsion	1131.86524312	Eh
Dispersion correction	-0.013802121	Eh

Report data

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