thiobencarb_CONF16_gas

Title:	thiobencarb_CONF16_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365753
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_CONF16_gas
Cl	5.239893	-0.111686	1.105140
S	-1.240227	-0.461183	-1.342904
O	-1.744531	1.385226	0.480369
N	-2.970381	-0.503826	0.678922
C	-3.707859	0.065396	1.800917
C	-3.352557	-1.811744	0.177251
C	-2.035117	0.275876	0.092926
C	-4.825102	1.017025	1.397178
C	-4.436240	-1.784269	-0.891458
C	0.004278	0.817843	-1.697014
C	1.306038	0.589018	-0.991586
C	1.548884	1.137151	0.264176
C	2.301116	-0.183486	-1.581150
C	2.753819	0.923003	0.913723
C	3.510599	-0.407548	-0.944080
C	3.730395	0.152053	0.303904
H	-4.114280	-0.770109	2.373093
H	-3.005564	0.580707	2.455895
H	-2.465889	-2.325747	-0.199230
H	-3.686931	-2.401506	1.032425
H	-5.578640	0.523388	0.783815
H	-5.323857	1.403138	2.286791
H	-4.432746	1.866891	0.841653
H	-4.125953	-1.190039	-1.750506
H	-4.644113	-2.795489	-1.242513
H	-5.368030	-1.369183	-0.508700
H	-0.429372	1.785369	-1.449316
H	0.137040	0.781873	-2.778788
H	0.785170	1.735449	0.742393
H	2.133926	-0.621589	-2.558151
H	2.933267	1.356558	1.887972
H	4.276544	-1.007791	-1.415360

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	1.729197
S2	C10	1.819366
S2	C7	1.799087
O3	C7	1.210458
N4	C7	1.351312
N4	C5	1.458342
N4	C6	1.452027
C5	C8	1.522115
C5	H18	1.089844
C5	H17	1.091161
C6	H19	1.091841
C6	H20	1.091306
C6	C9	1.522256
C8	H22	1.090528
C8	H23	1.088496
C8	H21	1.089822
C9	H24	1.089656
C9	H26	1.089510
C9	H25	1.090420
C10	C11	1.498188
C10	H28	1.090484
C10	H27	1.088813
C11	C12	1.391532
C11	C13	1.390873
C12	C14	1.385510
C12	H29	1.081624
C13	H30	1.083706
C13	C15	1.385248
C14	H31	1.081357
C14	C16	1.385620
C15	C16	1.385254
C15	H32	1.081235

Total SCF energy

	Value	Units
Total Energy	-1455.38163856	Eh
Nuclear Repulsion	1295.16619141	Eh
Electronic Energy	-2750.54782997	Eh
One Electron Energy	-4568.87495258	Eh
Two Electron Energy	1818.32712260	Eh
Potential Energy	-2906.74003734	Eh
Kinetic Energy	1451.35839878	Eh
Virial Ratio	2.00277205
Dispersion correction	-0.013867873	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-38.17179	36.86633	-1.30547
y	-2.29513	1.64232	-0.65282
z	-0.96061	0.74491	-0.21570
μ [Debye]			3.75028

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1455.38163856	Eh
Final Single Point Energy	-1455.39550643
Nuclear Repulsion	1295.16619141	Eh
Dispersion correction	-0.013867873	Eh

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