Ethiofencarb_CONF63_octanol

Title:	Ethiofencarb_CONF63_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384244
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_CONF63_octanol
S	0.087088	1.967078	0.734556
O	0.718899	-1.206215	0.843506
O	1.556301	-0.557944	-1.157961
N	2.831061	-0.553919	0.719509
C	-1.485624	-0.345996	0.591253
C	-1.164825	0.849245	1.437007
C	-0.541105	-1.327702	0.302321
C	-2.764276	-0.506828	0.063011
C	-0.851831	-2.434453	-0.468449
C	-3.091374	-1.606796	-0.716407
C	-0.614245	2.299301	-0.904912
C	-2.134246	-2.575522	-0.978701
C	0.349120	3.169409	-1.691073
C	1.700874	-0.734003	0.031242
C	3.986970	0.058446	0.111730
H	-2.079166	1.409755	1.636689
H	-0.760606	0.550664	2.406711
H	-3.513719	0.248044	0.268743
H	-0.096943	-3.186285	-0.662255
H	-0.777711	1.356474	-1.428453
H	-1.581048	2.794732	-0.796918
H	-4.093189	-1.707053	-1.113222
H	-2.379644	-3.439663	-1.582045
H	0.526671	4.127617	-1.201547
H	1.310648	2.672689	-1.827435
H	-0.060752	3.374616	-2.680783
H	2.802227	-0.625755	1.724178
H	4.831396	-0.053587	0.786405
H	3.837574	1.123429	-0.078924
H	4.241954	-0.429421	-0.827211

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	1.819416
S1	C11	1.813862
O2	C14	1.359056
O2	C7	1.376681
O3	C14	1.210827
N4	C15	1.442398
N4	H27	1.007647
N4	C14	1.335464
C5	C6	1.498937
C5	C8	1.392788
C5	C7	1.392604
C6	H17	1.092186
C6	H16	1.090900
C7	C9	1.384028
C8	C10	1.387233
C8	H18	1.083431
C9	H19	1.082898
C9	C12	1.387388
C10	H22	1.082195
C10	C12	1.386839
C11	H20	1.090752
C11	H21	1.091706
C11	C13	1.517633
C12	H23	1.082120
C13	H24	1.090561
C13	H25	1.090808
C13	H26	1.090702
C15	H29	1.092180
C15	H30	1.088412
C15	H28	1.086643

Solvation input


CPCM Dielectric	-0.02448452Eh
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	-1031.71424247	Eh
Nuclear Repulsion	1155.52696098	Eh
Electronic Energy	-2187.24120345	Eh
One Electron Energy	-3707.69535720	Eh
Two Electron Energy	1520.45415375	Eh
Potential Energy	-2059.94691233	Eh
Kinetic Energy	1028.23266985	Eh
Virial Ratio	2.00338598
Dispersion correction	-0.013825252	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.01335	-2.15397	-0.14062
y	7.78034	-7.79373	-0.01340
z	-4.84556	5.78176	0.93620
μ [Debye]			2.40657

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1031.71424247	Eh
Final Single Point Energy	-1031.72806773
CPCM Dielectric	-0.02448452	Eh
Nuclear Repulsion	1155.52696098	Eh
Dispersion correction	-0.013825252	Eh

Report data

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