thiobencarb_CONF6_gas

Title:	thiobencarb_CONF6_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365746
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C12H16ClNOS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

32
thiobencarb_CONF6_gas
Cl	4.664872	0.082562	1.759801
S	-1.304524	-0.548565	-1.663565
O	-1.836776	1.539213	-0.134862
N	-3.115201	-0.282888	0.264424
C	-3.884729	0.421355	1.279736
C	-3.435325	-1.678546	0.031581
C	-2.134211	0.391033	-0.371595
C	-3.249104	0.339711	2.658627
C	-4.507143	-1.881662	-1.028398
C	0.044809	0.608886	-2.046683
C	1.200782	0.493246	-1.100804
C	1.388500	1.415805	-0.078156
C	2.107730	-0.555308	-1.224275
C	2.452856	1.296080	0.802715
C	3.174431	-0.689060	-0.353036
C	3.338398	0.241643	0.661611
H	-4.002665	1.461386	0.979945
H	-4.885443	-0.015758	1.294011
H	-2.528474	-2.225349	-0.231441
H	-3.764277	-2.101075	0.983597
H	-3.870200	0.850165	3.395151
H	-3.129671	-0.694033	2.985650
H	-2.268437	0.812328	2.659048
H	-4.177938	-1.506304	-1.996667
H	-4.738053	-2.941317	-1.138959
H	-5.430951	-1.366413	-0.762804
H	-0.364227	1.617262	-2.071643
H	0.343678	0.347534	-3.062872
H	0.690662	2.232996	0.041065
H	1.978850	-1.286877	-2.013164
H	2.589901	2.018785	1.595048
H	3.872934	-1.507135	-0.461157

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C16	1.729411
S2	C10	1.818563
S2	C7	1.800114
O3	C7	1.209474
N4	C5	1.455675
N4	C7	1.349456
N4	C6	1.450709
C5	H18	1.092108
C5	H17	1.088783
C5	C8	1.520535
C6	H19	1.091125
C6	H20	1.092280
C6	C9	1.521054
C8	H23	1.088611
C8	H21	1.090317
C8	H22	1.090796
C9	H24	1.089410
C9	H26	1.090616
C9	H25	1.090143
C10	H28	1.090994
C10	C11	1.498110
C10	H27	1.088465
C11	C12	1.390022
C11	C13	1.391857
C12	C14	1.386767
C12	H29	1.081200
C13	H30	1.083582
C13	C15	1.383762
C14	H31	1.081145
C14	C16	1.384172
C15	H32	1.081131
C15	C16	1.386579

Total SCF energy

	Value	Units
Total Energy	-1455.38280952	Eh
Nuclear Repulsion	1306.52484147	Eh
Electronic Energy	-2761.90765098	Eh
One Electron Energy	-4591.62844645	Eh
Two Electron Energy	1829.72079546	Eh
Potential Energy	-2906.75242248	Eh
Kinetic Energy	1451.36961296	Eh
Virial Ratio	2.00276511
Dispersion correction	-0.013877485	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-32.97988	31.79408	-1.18580
y	-4.45632	3.74383	-0.71249
z	-0.44511	0.28063	-0.16447
μ [Debye]			3.54105

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1455.38280952	Eh
Final Single Point Energy	-1455.396687
Nuclear Repulsion	1306.52484147	Eh
Dispersion correction	-0.013877485	Eh

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