orbencarb_CONF14_gas

Title:	orbencarb_CONF14_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367272
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
orbencarb_CONF14_gas
Cl	-2.779688	-1.935781	-0.307833
S	0.562332	-1.048589	0.217226
O	1.486633	1.348049	0.846344
N	2.775509	0.182450	-0.598830
C	3.786173	1.232362	-0.580144
C	3.042764	-1.036969	-1.338694
C	1.690796	0.351568	0.190510
C	4.685030	1.211770	0.647786
C	3.792892	-2.100973	-0.550274
C	-0.724031	-0.359862	1.299377
C	-1.759916	0.419823	0.554074
C	-2.750749	-0.206753	-0.198197
C	-1.764410	1.811066	0.595018
C	-3.721002	0.514285	-0.873953
C	-2.726407	2.547078	-0.077348
C	-3.707587	1.898207	-0.810267
H	4.384830	1.114956	-1.484624
H	3.289757	2.199747	-0.656187
H	2.101927	-1.442507	-1.716031
H	3.613453	-0.759082	-2.226696
H	5.236424	0.275883	0.732396
H	5.413554	2.021172	0.589221
H	4.105888	1.352503	1.558184
H	3.251437	-2.373599	0.354950
H	3.909724	-3.001928	-1.153225
H	4.788569	-1.763272	-0.264075
H	-0.238878	0.256665	2.053235
H	-1.159745	-1.223270	1.801518
H	-0.990245	2.315312	1.157033
H	-4.478511	-0.005153	-1.444339
H	-2.707907	3.627413	-0.028600
H	-4.464917	2.464262	-1.335866

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	C12	1.732742
S2	C7	1.798495
S2	C10	1.816625
O3	C7	1.210279
N4	C7	1.352132
N4	C5	1.457431
N4	C6	1.451140
C5	H17	1.090990
C5	H18	1.089975
C5	C8	1.521900
C6	H20	1.091538
C6	H19	1.091796
C6	C9	1.521973
C8	H22	1.090554
C8	H21	1.089531
C8	H23	1.088134
C9	H25	1.090376
C9	H26	1.089644
C9	H24	1.089463
C10	C11	1.495474
C10	H27	1.088017
C10	H28	1.089709
C11	C12	1.392932
C11	C13	1.391853
C12	C14	1.384895
C13	H29	1.081414
C13	C15	1.385362
C14	C16	1.385452
C14	H30	1.081192
C15	H31	1.081592
C15	C16	1.385972
C16	H32	1.081768

Total SCF energy

	Value	Units
Total Energy	-1455.38160788	Eh
Nuclear Repulsion	1345.76220996	Eh
Electronic Energy	-2801.14381784	Eh
One Electron Energy	-4670.29681681	Eh
Two Electron Energy	1869.15299897	Eh
Potential Energy	-2906.75679925	Eh
Kinetic Energy	1451.37519137	Eh
Virial Ratio	2.00276043
Dispersion correction	-0.014199750	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	27.85061	-27.14338	0.70723
y	7.26740	-7.17024	0.09717
z	-0.74610	0.24395	-0.50215
μ [Debye]			2.21847

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1455.38160788	Eh
Final Single Point Energy	-1455.39580763
Nuclear Repulsion	1345.76220996	Eh
Dispersion correction	-0.014199750	Eh

Report data

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