Ethiofencarb_CONF28_octanol

Title:	Ethiofencarb_CONF28_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384254
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_CONF28_octanol
S	-1.576263	2.505171	0.262140
O	0.917942	-0.438833	-0.502210
O	1.821421	-1.833428	1.028102
N	3.098904	-0.370480	-0.160851
C	-1.240397	-0.244006	0.502934
C	-0.895180	1.065194	1.145945
C	-0.337574	-0.960907	-0.273885
C	-2.519865	-0.779712	0.658700
C	-0.681004	-2.164589	-0.873076
C	-2.876392	-1.982872	0.075824
C	-0.567322	2.533380	-1.246294
C	-1.954400	-2.677404	-0.698141
C	0.861513	2.992216	-1.029375
C	1.956107	-0.959070	0.201490
C	4.371127	-0.685559	0.440262
H	-1.347589	1.117026	2.137583
H	0.176829	1.193755	1.290782
H	-3.243163	-0.239258	1.258027
H	0.046389	-2.690409	-1.479113
H	-0.608949	1.554773	-1.727721
H	-1.087104	3.222506	-1.915016
H	-3.873185	-2.378447	0.220658
H	-2.224468	-3.616925	-1.162125
H	1.390103	2.372241	-0.305208
H	1.418263	2.946560	-1.967706
H	0.892691	4.021008	-0.670916
H	3.060700	0.386365	-0.826086
H	5.147648	-0.657991	-0.321805
H	4.352952	-1.685762	0.864876
H	4.636918	0.020417	1.229184

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	C6	1.821680
S1	C11	1.814974
O2	C14	1.357802
O2	C7	1.378773
O3	C14	1.210756
N4	C14	1.335558
N4	C15	1.441930
N4	H27	1.008371
C5	C6	1.498880
C5	C7	1.390138
C5	C8	1.395809
C6	H16	1.091195
C6	H17	1.089362
C7	C9	1.387741
C8	C10	1.383636
C8	H18	1.083717
C9	H19	1.082990
C9	C12	1.383878
C10	H22	1.082152
C10	C12	1.389772
C11	H20	1.091410
C11	H21	1.091905
C11	C13	1.516296
C12	H23	1.082089
C13	H26	1.089898
C13	H25	1.092026
C13	H24	1.090043
C15	H30	1.091533
C15	H29	1.086754
C15	H28	1.088343

Solvation input


CPCM Dielectric	-0.02683525Eh
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	-1031.71408080	Eh
Nuclear Repulsion	1128.65853151	Eh
Electronic Energy	-2160.37261232	Eh
One Electron Energy	-3653.11512959	Eh
Two Electron Energy	1492.74251727	Eh
Potential Energy	-2059.92970149	Eh
Kinetic Energy	1028.21562069	Eh
Virial Ratio	2.00340246
Dispersion correction	-0.013595662	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.37207	-7.09287	1.27921
y	5.23978	-4.62114	0.61865
z	-3.04192	1.94107	-1.10086
μ [Debye]			4.56886

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1031.7140808	Eh
Final Single Point Energy	-1031.72767647
CPCM Dielectric	-0.02683525	Eh
Nuclear Repulsion	1128.65853151	Eh
Dispersion correction	-0.013595662	Eh

Report data

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