Ethiofencarb_CONF13_octanol

Title:	Ethiofencarb_CONF13_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384263
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_CONF13_octanol
S	0.334779	2.034506	-0.471755
O	0.742548	-1.139782	-0.966929
O	1.713556	-0.898213	1.065082
N	2.911069	-0.710941	-0.851763
C	-1.384311	-0.167634	-0.553085
C	-0.991423	1.081496	-1.280122
C	-0.505564	-1.236573	-0.395929
C	-2.660273	-0.297301	-0.010370
C	-0.875541	-2.395787	0.263569
C	-3.045827	-1.449421	0.660069
C	-0.348933	2.263135	1.191774
C	-2.153217	-2.502216	0.793778
C	-1.571108	3.157232	1.240745
C	1.794738	-0.897400	-0.143098
C	4.152555	-0.356231	-0.208428
H	-0.603448	0.856126	-2.275799
H	-1.866514	1.715784	-1.423112
H	-3.362000	0.521041	-0.118930
H	-0.173230	-3.215210	0.352491
H	-0.552291	1.285160	1.632057
H	0.467675	2.699113	1.770538
H	-4.043977	-1.525130	1.071225
H	-2.445953	-3.407059	1.310149
H	-2.399771	2.749510	0.660797
H	-1.917965	3.264204	2.270537
H	-1.349622	4.152672	0.855578
H	2.840588	-0.614762	-1.852127
H	4.100496	0.616913	0.283624
H	4.929826	-0.312610	-0.966659
H	4.445572	-1.102888	0.528847

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	1.813026
S1	C6	1.822223
O2	C14	1.358142
O2	C7	1.375934
O3	C14	1.210905
N4	H27	1.007445
N4	C14	1.335353
N4	C15	1.442563
C5	C8	1.392635
C5	C6	1.497755
C5	C7	1.392668
C6	H16	1.092103
C6	H17	1.090207
C7	C9	1.384051
C8	H18	1.083462
C8	C10	1.387631
C9	C12	1.387409
C9	H19	1.082867
C10	H22	1.082167
C10	C12	1.386726
C11	H20	1.091622
C11	H21	1.091739
C11	C13	1.515097
C12	H23	1.082162
C13	H24	1.090532
C13	H26	1.090097
C13	H25	1.091890
C15	H28	1.091712
C15	H29	1.086723
C15	H30	1.089463

Solvation input


CPCM Dielectric	-0.02558070Eh
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	-1031.71468116	Eh
Nuclear Repulsion	1152.40515313	Eh
Electronic Energy	-2184.11983429	Eh
One Electron Energy	-3701.33280538	Eh
Two Electron Energy	1517.21297109	Eh
Potential Energy	-2059.94605885	Eh
Kinetic Energy	1028.23137769	Eh
Virial Ratio	2.00338767
Dispersion correction	-0.013975283	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.62532	1.41694	-0.20838
y	7.31693	-7.17089	0.14605
z	4.02047	-4.99508	-0.97461
μ [Debye]			2.56031

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1031.71468116	Eh
Final Single Point Energy	-1031.72865645
CPCM Dielectric	-0.0255807	Eh
Nuclear Repulsion	1152.40515313	Eh
Dispersion correction	-0.013975283	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License