Ethiofencarb_CONF85_octanol

Title:	Ethiofencarb_CONF85_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384238
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_CONF85_octanol
S	-1.104379	2.386659	0.944331
O	0.945044	-1.413952	0.637110
O	1.696329	-0.575604	-1.324427
N	3.107186	-1.030603	0.399684
C	-1.209333	-0.382553	0.641347
C	-0.737706	0.715563	1.553175
C	-0.358545	-1.383721	0.186788
C	-2.542168	-0.438069	0.232849
C	-0.801194	-2.396616	-0.652452
C	-3.001174	-1.442827	-0.600473
C	-0.121328	2.426752	-0.582478
C	-2.126642	-2.426067	-1.047806
C	-0.310789	3.770904	-1.262003
C	1.916132	-0.971540	-0.200730
C	4.332214	-0.671717	-0.271759
H	-1.254117	0.648913	2.513681
H	0.326706	0.638748	1.769492
H	-3.224034	0.333485	0.569268
H	-0.110316	-3.163037	-0.981447
H	0.930676	2.265028	-0.340815
H	-0.443442	1.619437	-1.241984
H	-4.040915	-1.461907	-0.900142
H	-2.475816	-3.215091	-1.700916
H	-1.359011	3.955879	-1.500600
H	0.043835	4.592523	-0.638083
H	0.250113	3.798984	-2.196786
H	3.164235	-1.425872	1.325048
H	5.070682	-0.386382	0.473935
H	4.177068	0.178305	-0.932469
H	4.738391	-1.498135	-0.858909

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	1.816354
S1	C6	1.815958
O2	C14	1.356730
O2	C7	1.379510
O3	C14	1.211517
N4	C14	1.335139
N4	H27	1.007864
N4	C15	1.442334
C5	C6	1.503237
C5	C8	1.395135
C5	C7	1.390252
C6	H16	1.092563
C6	H17	1.088883
C7	C9	1.387883
C8	C10	1.383709
C8	H18	1.083243
C9	C12	1.383468
C9	H19	1.083029
C10	H22	1.082232
C10	C12	1.389847
C11	H20	1.091452
C11	H21	1.091083
C11	C13	1.518023
C12	H23	1.082143
C13	H24	1.090832
C13	H26	1.090513
C13	H25	1.090913
C15	H30	1.092104
C15	H28	1.087571
C15	H29	1.087725

Solvation input


CPCM Dielectric	-0.02478937Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1031.71366069	Eh
Nuclear Repulsion	1122.69381333	Eh
Electronic Energy	-2154.40747401	Eh
One Electron Energy	-3641.59341757	Eh
Two Electron Energy	1487.18594356	Eh
Potential Energy	-2059.92747807	Eh
Kinetic Energy	1028.21381738	Eh
Virial Ratio	2.00340381
Dispersion correction	-0.012858761	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.73428	-4.46232	1.27195
y	6.42929	-7.29221	-0.86293
z	-4.14760	4.99233	0.84473
μ [Debye]			4.45799

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1031.71366069	Eh
Final Single Point Energy	-1031.72651945
CPCM Dielectric	-0.02478937	Eh
Nuclear Repulsion	1122.69381333	Eh
Dispersion correction	-0.012858761	Eh

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