thiobencarb_CONF22_gas

Title:	thiobencarb_CONF22_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365750
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_CONF22_gas
Cl	4.601173	-0.919275	1.528185
S	-1.366382	0.403945	-1.738528
O	-1.959361	1.535148	0.574457
N	-3.384691	-0.093634	-0.074992
C	-4.159420	0.066085	1.150110
C	-3.739725	-1.156113	-0.998707
C	-2.294646	0.690264	-0.224321
C	-3.548737	-0.603148	2.372090
C	-3.067274	-2.490025	-0.709343
C	0.018315	1.554011	-1.469841
C	1.157769	0.943202	-0.713280
C	2.142036	0.225822	-1.385341
C	1.259767	1.075466	0.667925
C	3.202699	-0.350553	-0.707017
C	2.315268	0.504482	1.360959
C	3.281039	-0.207161	0.668799
H	-4.292257	1.130420	1.343882
H	-5.151780	-0.343438	0.955341
H	-4.824595	-1.267963	-0.960526
H	-3.520419	-0.838368	-2.020098
H	-4.186795	-0.441161	3.241562
H	-3.441868	-1.678791	2.235846
H	-2.568833	-0.186741	2.596712
H	-3.359183	-3.227800	-1.457118
H	-1.982417	-2.395873	-0.737009
H	-3.351680	-2.879154	0.267696
H	-0.370676	2.442659	-0.975982
H	0.330610	1.842871	-2.474077
H	2.084070	0.112083	-2.461347
H	0.502961	1.625118	1.210280
H	3.962992	-0.902155	-1.242355
H	2.386766	0.615086	2.434175

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	1.728700
S2	C10	1.819953
S2	C7	1.799021
O3	C7	1.210079
N4	C5	1.458283
N4	C7	1.350923
N4	C6	1.451950
C5	C8	1.521197
C5	H17	1.089955
C5	H18	1.091065
C6	H20	1.091923
C6	H19	1.091289
C6	C9	1.521592
C8	H21	1.090568
C8	H23	1.088146
C8	H22	1.089491
C9	H25	1.089286
C9	H26	1.089456
C9	H24	1.090271
C10	C11	1.497941
C10	H28	1.090623
C10	H27	1.088534
C11	C13	1.391267
C11	C12	1.391072
C12	H29	1.083552
C12	C14	1.384680
C13	C15	1.385785
C13	H30	1.081213
C14	H31	1.081155
C14	C16	1.385485
C15	H32	1.081267
C15	C16	1.385004

Total SCF energy

	Value	Units
Total Energy	-1455.38163072	Eh
Nuclear Repulsion	1310.21626224	Eh
Electronic Energy	-2765.59789296	Eh
One Electron Energy	-4598.98122852	Eh
Two Electron Energy	1833.38333556	Eh
Potential Energy	-2906.75037403	Eh
Kinetic Energy	1451.36874331	Eh
Virial Ratio	2.00276490
Dispersion correction	-0.014174080	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.72967	29.53248	-1.19719
y	-4.76394	4.28816	-0.47579
z	-0.61770	0.10500	-0.51270
μ [Debye]			3.52431

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1455.38163072	Eh
Final Single Point Energy	-1455.3958048
Nuclear Repulsion	1310.21626224	Eh
Dispersion correction	-0.014174080	Eh

Report data

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