thiobencarb_CONF7_gas

Title:	thiobencarb_CONF7_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365745
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_CONF7_gas
Cl	4.876988	0.171992	-1.815987
S	-1.309892	1.020257	1.143972
O	-1.427835	-1.621504	1.020798
N	-3.088027	-0.536390	-0.066708
C	-3.723984	0.696885	-0.492274
C	-3.707186	-1.786740	-0.480897
C	-1.962692	-0.592486	0.675554
C	-3.205719	1.202661	-1.829044
C	-4.718801	-2.301501	0.530607
C	0.225589	0.505696	1.973079
C	1.388921	0.410150	1.035126
C	2.139334	1.540958	0.730020
C	1.736678	-0.798127	0.440048
C	3.210122	1.478612	-0.145396
C	2.807099	-0.877068	-0.436713
C	3.538398	0.263472	-0.724505
H	-4.797947	0.506709	-0.549219
H	-3.610806	1.462468	0.277336
H	-4.188537	-1.611087	-1.445416
H	-2.930711	-2.530603	-0.650378
H	-2.142257	1.431678	-1.771382
H	-3.351157	0.462232	-2.616347
H	-3.731848	2.110446	-2.124987
H	-4.235449	-2.520207	1.481541
H	-5.512399	-1.574688	0.710354
H	-5.185369	-3.218858	0.171175
H	0.032822	-0.435744	2.484773
H	0.398937	1.267688	2.733893
H	1.884535	2.492369	1.181769
H	1.159468	-1.686535	0.657906
H	3.786595	2.364564	-0.372622
H	3.071238	-1.821316	-0.892446

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	1.729602
S2	C10	1.819311
S2	C7	1.801806
O3	C7	1.210018
N4	C5	1.451384
N4	C6	1.455433
N4	C7	1.349251
C5	H18	1.091433
C5	H17	1.092157
C5	C8	1.520316
C6	C9	1.520357
C6	H20	1.088563
C6	H19	1.092177
C8	H21	1.089369
C8	H22	1.090520
C8	H23	1.090169
C9	H24	1.088915
C9	H25	1.091038
C9	H26	1.090147
C10	C11	1.497406
C10	H28	1.090651
C10	H27	1.088714
C11	C12	1.391020
C11	C13	1.391038
C12	C14	1.384495
C12	H29	1.083597
C13	C15	1.385909
C13	H30	1.081620
C14	H31	1.081140
C14	C16	1.385532
C15	C16	1.385083
C15	H32	1.081234

Total SCF energy

	Value	Units
Total Energy	-1455.38284482	Eh
Nuclear Repulsion	1299.75111809	Eh
Electronic Energy	-2755.13396291	Eh
One Electron Energy	-4578.04520964	Eh
Two Electron Energy	1822.91124673	Eh
Potential Energy	-2906.74818210	Eh
Kinetic Energy	1451.36533728	Eh
Virial Ratio	2.00276809
Dispersion correction	-0.013740645	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-34.50460	33.13364	-1.37096
y	-3.32751	3.75104	0.42354
z	1.61881	-1.70583	-0.08702
μ [Debye]			3.65390

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1455.38284482	Eh
Final Single Point Energy	-1455.39658547
Nuclear Repulsion	1299.75111809	Eh
Dispersion correction	-0.013740645	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License