thiobencarb_CONF9_gas

Title:	thiobencarb_CONF9_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365744
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_CONF9_gas
Cl	4.729359	-0.097905	1.769160
S	-1.246997	-0.346042	-1.674839
O	-1.964912	1.507486	0.068952
N	-3.168328	-0.404824	0.156826
C	-4.041072	0.137993	1.188064
C	-3.399588	-1.774953	-0.262431
C	-2.188530	0.386478	-0.328961
C	-3.487297	-0.055016	2.590563
C	-4.383363	-1.894071	-1.416696
C	0.052238	0.913095	-1.865187
C	1.223108	0.682401	-0.960032
C	2.260960	-0.155072	-1.355057
C	1.292954	1.279765	0.294476
C	3.343020	-0.400214	-0.526428
C	2.368858	1.043943	1.135126
C	3.386955	0.201276	0.720986
H	-4.210855	1.195616	0.992076
H	-5.009054	-0.357941	1.089728
H	-2.449787	-2.246993	-0.518593
H	-3.771612	-2.322463	0.606497
H	-4.190653	0.323363	3.332993
H	-3.309025	-1.108622	2.809639
H	-2.548364	0.482144	2.711739
H	-5.349156	-1.455862	-1.162606
H	-4.007384	-1.389663	-2.306134
H	-4.550116	-2.941555	-1.668776
H	-0.400305	1.891248	-1.711660
H	0.349245	0.844648	-2.912353
H	2.227591	-0.629809	-2.328502
H	0.494416	1.931055	0.622474
H	4.144113	-1.051649	-0.847107
H	2.414613	1.513943	2.107787

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	1.729227
S2	C10	1.819250
S2	C7	1.798460
O3	C7	1.210371
N4	C5	1.455948
N4	C7	1.349871
N4	C6	1.451382
C5	C8	1.520172
C5	H17	1.088946
C5	H18	1.092067
C6	H19	1.091129
C6	H20	1.092339
C6	C9	1.521292
C8	H23	1.088494
C8	H21	1.090451
C8	H22	1.090807
C9	H25	1.089444
C9	H24	1.090571
C9	H26	1.090217
C10	C11	1.497819
C10	H28	1.090621
C10	H27	1.088645
C11	C13	1.391227
C11	C12	1.390878
C12	H29	1.083552
C12	C14	1.384765
C13	C15	1.385595
C13	H30	1.081399
C14	H31	1.081181
C14	C16	1.385555
C15	H32	1.081232
C15	C16	1.384962

Total SCF energy

	Value	Units
Total Energy	-1455.38268236	Eh
Nuclear Repulsion	1302.42052359	Eh
Electronic Energy	-2757.80320595	Eh
One Electron Energy	-4583.37692311	Eh
Two Electron Energy	1825.57371716	Eh
Potential Energy	-2906.75043553	Eh
Kinetic Energy	1451.36775317	Eh
Virial Ratio	2.00276631
Dispersion correction	-0.013806655	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-33.52382	32.35590	-1.16791
y	-4.98615	4.26824	-0.71791
z	-1.75438	1.46017	-0.29420
μ [Debye]			3.56394

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1455.38268236	Eh
Final Single Point Energy	-1455.39648901
Nuclear Repulsion	1302.42052359	Eh
Dispersion correction	-0.013806655	Eh

Report data

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