Ethiofencarb_CONF140_octanol

Title:	Ethiofencarb_CONF140_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384260
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_CONF140_octanol
S	-0.167857	1.751124	0.782880
O	0.702989	-0.972159	-0.963103
O	1.611304	-1.428647	1.061993
N	2.821585	-0.456496	-0.591299
C	-1.499068	-0.299510	-0.395448
C	-1.132592	1.132898	-0.635879
C	-0.557717	-1.317059	-0.531777
C	-2.788899	-0.654567	-0.011407
C	-0.881718	-2.643987	-0.306233
C	-3.128358	-1.978215	0.226540
C	0.532782	3.268447	0.076816
C	-2.174010	-2.973881	0.075433
C	-0.488799	4.348677	-0.219767
C	1.714528	-0.976993	-0.055632
C	4.036552	-0.317041	0.174650
H	-0.529887	1.243906	-1.539411
H	-2.036633	1.727767	-0.764110
H	-3.534905	0.122828	0.102600
H	-0.134185	-3.415982	-0.438107
H	1.253711	3.618531	0.818181
H	1.102179	3.010104	-0.818700
H	-4.137674	-2.230948	0.524171
H	-2.431312	-4.009723	0.254107
H	-1.051610	4.618681	0.673839
H	0.010816	5.247617	-0.586282
H	-1.199951	4.037494	-0.985721
H	2.773278	-0.036576	-1.505704
H	4.831383	-0.002456	-0.498173
H	4.333579	-1.264713	0.623946
H	3.944506	0.429828	0.966786

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	1.814302
S1	C6	1.823676
O2	C14	1.358947
O2	C7	1.376364
O3	C14	1.209848
N4	H27	1.007374
N4	C14	1.335452
N4	C15	1.443007
C5	C6	1.497967
C5	C8	1.391839
C5	C7	1.392887
C6	H16	1.091763
C6	H17	1.089772
C7	C9	1.384408
C8	C10	1.387045
C8	H18	1.083451
C9	C12	1.387270
C9	H19	1.082669
C10	C12	1.387431
C10	H22	1.082209
C11	H20	1.091751
C11	H21	1.092201
C11	C13	1.516076
C12	H23	1.082173
C13	H24	1.090041
C13	H26	1.090531
C13	H25	1.091807
C15	H29	1.090034
C15	H30	1.092596
C15	H28	1.087847

Solvation input


CPCM Dielectric	-0.02946786Eh
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	-1031.71386661	Eh
Nuclear Repulsion	1129.47540005	Eh
Electronic Energy	-2161.18926666	Eh
One Electron Energy	-3655.46487650	Eh
Two Electron Energy	1494.27560985	Eh
Potential Energy	-2059.93336033	Eh
Kinetic Energy	1028.21949373	Eh
Virial Ratio	2.00339847
Dispersion correction	-0.012540811	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.18122	-2.68148	0.49974
y	12.47441	-11.18826	1.28615
z	-2.74788	0.83137	-1.91650
μ [Debye]			6.00258

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1031.71386661	Eh
Final Single Point Energy	-1031.72640742
CPCM Dielectric	-0.02946786	Eh
Nuclear Repulsion	1129.47540005	Eh
Dispersion correction	-0.012540811	Eh

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