Ethiofencarb_CONF104_water

Title:	Ethiofencarb_CONF104_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384234
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_CONF104_water
S	-1.278675	2.555152	-0.474131
O	1.114771	-0.636927	0.542265
O	1.701150	-1.872681	-1.258213
N	3.248216	-0.718563	-0.066890
C	-1.024705	-0.198711	-0.456410
C	-0.529647	1.039742	-1.143237
C	-0.209458	-0.990470	0.343456
C	-2.361286	-0.578145	-0.583523
C	-0.688794	-2.119631	0.990661
C	-2.856743	-1.702984	0.052444
C	-0.692298	2.488331	1.241952
C	-2.018833	-2.475717	0.848135
C	-1.203022	3.701094	1.998227
C	2.015026	-1.139664	-0.341457
C	4.376961	-1.138553	-0.866402
H	0.553991	1.135729	-1.110025
H	-0.812042	1.022203	-2.196523
H	-3.019681	0.027043	-1.195002
H	-0.020806	-2.708617	1.606478
H	-1.053914	1.571711	1.710818
H	0.398567	2.461673	1.249877
H	-3.896592	-1.976167	-0.068073
H	-2.397836	-3.354413	1.352469
H	-0.866443	3.660885	3.034507
H	-0.834775	4.631189	1.565269
H	-2.292749	3.738020	2.005347
H	3.402933	-0.115495	0.725279
H	4.499361	-2.222093	-0.856741
H	5.274632	-0.694293	-0.446000
H	4.286805	-0.805945	-1.900200

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	1.814730
S1	C6	1.818025
O2	C14	1.358002
O2	C7	1.384955
O3	C14	1.215020
N4	H27	1.007552
N4	C14	1.331717
N4	C15	1.445571
C5	C8	1.395198
C5	C6	1.500193
C5	C7	1.389711
C6	H16	1.088388
C6	H17	1.090626
C7	C9	1.386954
C8	H18	1.083348
C8	C10	1.383906
C9	H19	1.082748
C9	C12	1.384238
C10	H22	1.081868
C10	C12	1.390084
C11	H20	1.091235
C11	C13	1.517757
C11	H21	1.091219
C12	H23	1.081713
C13	H24	1.090311
C13	H26	1.090376
C13	H25	1.090016
C15	H28	1.090474
C15	H30	1.089722
C15	H29	1.086240

Solvation input


CPCM Dielectric	-0.03243522Eh
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	-1031.70839729	Eh
Nuclear Repulsion	1114.43217722	Eh
Electronic Energy	-2146.14057451	Eh
One Electron Energy	-3624.99035102	Eh
Two Electron Energy	1478.84977650	Eh
Potential Energy	-2059.91923038	Eh
Kinetic Energy	1028.21083309	Eh
Virial Ratio	2.00340160
Dispersion correction	-0.012443807	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.71672	-2.35341	1.36331
y	5.81789	-5.39743	0.42046
z	4.95675	-3.53796	1.41880
μ [Debye]			5.11425

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1031.70839729	Eh
Final Single Point Energy	-1031.7208411
CPCM Dielectric	-0.03243522	Eh
Nuclear Repulsion	1114.43217722	Eh
Dispersion correction	-0.012443807	Eh

Report data

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