Ethiofencarb_CONF1_octanol

Title:	Ethiofencarb_CONF1_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384272
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_CONF1_octanol
S	-1.470905	2.478079	-0.002098
O	0.839108	-0.863427	-0.903482
O	1.754705	-0.864976	1.165513
N	3.012142	-0.547130	-0.706782
C	-1.435922	-0.245406	-0.566488
C	-1.224203	1.109371	-1.176241
C	-0.410474	-1.171958	-0.411409
C	-2.711503	-0.618505	-0.139370
C	-0.637080	-2.423201	0.149397
C	-2.953256	-1.858613	0.422318
C	-0.076551	2.229372	1.131238
C	-1.909526	-2.765196	0.568828
C	1.267718	2.627403	0.555235
C	1.878502	-0.763221	-0.035275
C	4.289803	-0.345288	-0.070198
H	-0.251078	1.203262	-1.654880
H	-1.968148	1.282660	-1.956521
H	-3.525343	0.088238	-0.250521
H	0.176323	-3.132045	0.240288
H	-0.309678	2.840585	2.005301
H	-0.077083	1.193323	1.473842
H	-3.953315	-2.122350	0.740817
H	-2.086744	-3.739894	1.004183
H	2.065273	2.404076	1.266682
H	1.494778	2.096600	-0.369688
H	1.300932	3.695338	0.338638
H	2.967085	-0.464478	-1.710821
H	4.649221	0.672991	-0.223699
H	5.029034	-1.036700	-0.473766
H	4.209052	-0.521004	0.998469

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	1.813981
S1	C6	1.820120
O2	C14	1.358000
O2	C7	1.377963
O3	C14	1.211434
N4	H27	1.008442
N4	C14	1.335199
N4	C15	1.441665
C5	C6	1.500681
C5	C8	1.395973
C5	C7	1.390716
C6	H16	1.088523
C6	H17	1.091934
C7	C9	1.389771
C8	C10	1.382681
C8	H18	1.083594
C9	C12	1.382752
C9	H19	1.082749
C10	H22	1.082182
C10	C12	1.390227
C11	C13	1.515674
C11	H20	1.091749
C11	H21	1.091227
C12	H23	1.082117
C13	H26	1.090185
C13	H24	1.091845
C13	H25	1.090317
C15	H28	1.090704
C15	H29	1.089670
C15	H30	1.086023

Solvation input


CPCM Dielectric	-0.02450197Eh
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	-1031.71392757	Eh
Nuclear Repulsion	1141.13518567	Eh
Electronic Energy	-2172.84911323	Eh
One Electron Energy	-3678.29401429	Eh
Two Electron Energy	1505.44490106	Eh
Potential Energy	-2059.92756559	Eh
Kinetic Energy	1028.21363802	Eh
Virial Ratio	2.00340424
Dispersion correction	-0.014496781	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.26580	-7.95778	1.30802
y	4.21713	-4.54101	-0.32388
z	1.28970	-2.59152	-1.30182
μ [Debye]			4.76243

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1031.71392757	Eh
Final Single Point Energy	-1031.72842435
CPCM Dielectric	-0.02450197	Eh
Nuclear Repulsion	1141.13518567	Eh
Dispersion correction	-0.014496781	Eh

Report data

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