Methiocarb_CONF6_octanol

Title:	Methiocarb_CONF6_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382158
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
Methiocarb_CONF6_octanol
S	3.519780	-0.187948	0.594760
O	-2.176598	0.411085	-0.868567
O	-2.908437	-0.203973	1.181993
N	-4.353359	0.238710	-0.509480
C	1.257319	1.267335	0.015201
C	1.019615	-1.161024	-0.018636
C	1.806328	-0.013617	0.156230
C	-0.092548	1.386917	-0.303778
C	-0.323657	-1.010344	-0.344961
C	-0.863087	0.255182	-0.483677
C	2.079567	2.507823	0.196346
C	1.584883	-2.541359	0.134386
C	4.267683	-0.251554	-1.055157
C	-3.142370	0.119362	0.038946
C	-5.555861	0.036125	0.262002
H	-0.539203	2.367237	-0.418951
H	-0.943574	-1.885420	-0.499049
H	1.470901	3.400073	0.052167
H	2.519338	2.559680	1.192827
H	2.905238	2.552473	-0.516026
H	2.404617	-2.724814	-0.561529
H	1.979227	-2.704597	1.137707
H	0.819251	-3.294242	-0.049586
H	3.902627	-1.105235	-1.624355
H	5.343913	-0.360457	-0.922128
H	4.079717	0.664876	-1.612623
H	-4.432129	0.577837	-1.455127
H	-6.402850	0.032857	-0.419698
H	-5.714613	0.826000	0.999172
H	-5.537552	-0.922397	0.779541

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	C7	1.777250
S1	C13	1.812631
O2	C14	1.356981
O2	C10	1.377591
O3	C14	1.210713
N4	C14	1.334732
N4	H27	1.007700
N4	C15	1.442996
C5	C7	1.400763
C5	C11	1.499238
C5	C8	1.392188
C6	C7	1.402155
C6	C12	1.499423
C6	C9	1.390529
C8	C10	1.380912
C8	H16	1.083417
C9	H17	1.083420
C9	C10	1.382672
C11	H18	1.089666
C11	H19	1.090441
C11	H20	1.091421
C12	H21	1.090833
C12	H22	1.090324
C12	H23	1.089436
C13	H25	1.089875
C13	H24	1.089047
C13	H26	1.089010
C15	H30	1.089471
C15	H28	1.087252
C15	H29	1.092028

Solvation input


CPCM Dielectric	-0.02558311Eh
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	-1031.71417760	Eh
Nuclear Repulsion	1096.40420355	Eh
Electronic Energy	-2128.11838114	Eh
One Electron Energy	-3589.13628173	Eh
Two Electron Energy	1461.01790058	Eh
Potential Energy	-2059.95001081	Eh
Kinetic Energy	1028.23583322	Eh
Virial Ratio	2.00338283
Dispersion correction	-0.011839529	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.73551	-2.56824	-0.83273
y	-0.49022	0.84525	0.35503
z	-3.44993	1.48087	-1.96906
μ [Debye]			5.50854

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1031.7141776	Eh
Final Single Point Energy	-1031.72601713
CPCM Dielectric	-0.02558311	Eh
Nuclear Repulsion	1096.40420355	Eh
Dispersion correction	-0.011839529	Eh

Report data

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