Ethiofencarb_CONF44_octanol

Title:	Ethiofencarb_CONF44_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384251
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_CONF44_octanol
S	-1.183597	2.473727	1.045716
O	0.947729	-1.268999	0.638268
O	1.678598	-0.414993	-1.325146
N	3.102322	-0.847078	0.393089
C	-1.236424	-0.305388	0.679450
C	-0.790002	0.789880	1.606494
C	-0.358730	-1.268085	0.194437
C	-2.570964	-0.394737	0.283053
C	-0.774867	-2.268020	-0.673708
C	-3.003825	-1.386729	-0.578160
C	-0.102556	2.656054	-0.406357
C	-2.100989	-2.325956	-1.063408
C	-0.688674	2.139104	-1.706371
C	1.907325	-0.806588	-0.201253
C	4.316712	-0.471293	-0.288379
H	-1.303809	0.694214	2.566212
H	0.275919	0.733469	1.821982
H	-3.274007	0.345596	0.645070
H	-0.063385	-3.003121	-1.029150
H	0.090136	3.727917	-0.484588
H	0.857933	2.187146	-0.183959
H	-4.044451	-1.430515	-0.872010
H	-2.429436	-3.104240	-1.739726
H	0.004508	2.328842	-2.528717
H	-0.881052	1.068437	-1.676665
H	-1.626815	2.642849	-1.939926
H	3.172527	-1.256738	1.311470
H	5.060143	-0.184359	0.451850
H	4.145547	0.383105	-0.939704
H	4.725188	-1.288110	-0.887194

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	1.819453
S1	C6	1.817892
O2	C14	1.356261
O2	C7	1.379791
O3	C14	1.211940
N4	C14	1.335253
N4	H27	1.008054
N4	C15	1.442344
C5	C6	1.502769
C5	C8	1.395031
C5	C7	1.390097
C6	H16	1.092798
C6	H17	1.088947
C7	C9	1.388062
C8	C10	1.383150
C8	H18	1.083245
C9	C12	1.383410
C9	H19	1.083014
C10	H22	1.082205
C10	C12	1.390225
C11	H21	1.091730
C11	H20	1.091852
C11	C13	1.516841
C12	H23	1.082132
C13	H25	1.088219
C13	H26	1.090145
C13	H24	1.092133
C15	H30	1.092072
C15	H29	1.087896
C15	H28	1.087640

Solvation input


CPCM Dielectric	-0.02484274Eh
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	-1031.71244744	Eh
Nuclear Repulsion	1139.83886464	Eh
Electronic Energy	-2171.55131208	Eh
One Electron Energy	-3675.90802633	Eh
Two Electron Energy	1504.35671425	Eh
Potential Energy	-2059.92789571	Eh
Kinetic Energy	1028.21544826	Eh
Virial Ratio	2.00340104
Dispersion correction	-0.014299908	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.29673	-3.95385	1.34288
y	3.46598	-4.31545	-0.84948
z	-4.97421	5.83867	0.86446
μ [Debye]			4.59794

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1031.71244744	Eh
Final Single Point Energy	-1031.72674735
CPCM Dielectric	-0.02484274	Eh
Nuclear Repulsion	1139.83886464	Eh
Dispersion correction	-0.014299908	Eh

Report data

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