Methiocarb_CONF2_octanol

Title:	Methiocarb_CONF2_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382159
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_CONF2_octanol
S	3.632278	-0.003161	0.032186
O	-2.208938	0.106567	0.933654
O	-2.717802	-0.084770	-1.262872
N	-4.331112	0.176647	0.311072
C	1.148589	1.175619	-0.059335
C	1.224689	-1.116232	0.775144
C	1.868565	0.013334	0.252760
C	-0.225855	1.191604	0.151801
C	-0.153488	-1.073669	0.966825
C	-0.859170	0.073013	0.659933
C	1.816240	2.398028	-0.613992
C	1.973405	-2.367400	1.122714
C	3.757318	-0.788860	-1.596517
C	-3.071719	0.052653	-0.113025
C	-5.446621	0.102129	-0.601091
H	-0.797727	2.083953	-0.073184
H	-0.673491	-1.935513	1.367664
H	1.082944	3.174911	-0.827130
H	2.546532	2.811045	0.082560
H	2.350122	2.180852	-1.539920
H	1.314541	-3.094365	1.595958
H	2.400284	-2.841889	0.237490
H	2.800245	-2.166898	1.803636
H	3.240375	-0.206819	-2.357430
H	3.363636	-1.803751	-1.583893
H	4.815511	-0.833078	-1.853304
H	-4.511279	0.249551	1.299565
H	-5.569618	-0.897010	-1.021783
H	-5.340509	0.811917	-1.420675
H	-6.351362	0.353719	-0.055109

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	C13	1.812631
S1	C7	1.777529
O2	C14	1.357510
O2	C10	1.377651
O3	C14	1.210905
N4	H27	1.007419
N4	C14	1.334655
N4	C15	1.442898
C5	C11	1.499228
C5	C7	1.402382
C5	C8	1.390658
C6	C12	1.498934
C6	C7	1.401207
C6	C9	1.392094
C8	H16	1.083486
C8	C10	1.382220
C9	H17	1.083444
C9	C10	1.380960
C11	H20	1.090659
C11	H19	1.090456
C11	H18	1.089357
C12	H23	1.089734
C12	H21	1.089284
C12	H22	1.091324
C13	H24	1.088573
C13	H25	1.088645
C13	H26	1.089801
C15	H28	1.091049
C15	H30	1.086255
C15	H29	1.089393

Solvation input


CPCM Dielectric	-0.02514889Eh
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	-1031.71421954	Eh
Nuclear Repulsion	1097.41145565	Eh
Electronic Energy	-2129.12567519	Eh
One Electron Energy	-3591.16293332	Eh
Two Electron Energy	1462.03725813	Eh
Potential Energy	-2059.95301359	Eh
Kinetic Energy	1028.23879405	Eh
Virial Ratio	2.00337998
Dispersion correction	-0.011837900	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.29922	-1.50902	-1.20980
y	-1.76327	1.63781	-0.12545
z	-4.52431	5.11077	0.58646
μ [Debye]			3.43218

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1031.71421954	Eh
Final Single Point Energy	-1031.72605744
CPCM Dielectric	-0.02514889	Eh
Nuclear Repulsion	1097.41145565	Eh
Dispersion correction	-0.011837900	Eh

Report data

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