orbencarb_CONF34_gas

Title:	orbencarb_CONF34_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367267
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_CONF34_gas
Cl	-3.565145	-1.528562	-0.987563
S	0.776654	-1.055198	1.001123
O	1.252335	-0.119823	-1.424042
N	2.998547	0.019800	0.011150
C	3.870363	0.569957	-1.016588
C	3.554663	-0.140919	1.341378
C	1.730715	-0.297503	-0.330682
C	3.780141	2.084090	-1.117096
C	4.228873	-1.487126	1.556715
C	-0.819150	-1.190363	0.174765
C	-1.702990	0.029589	0.219469
C	-2.994991	-0.041417	-0.300207
C	-1.302773	1.247428	0.754559
C	-3.854641	1.044140	-0.287635
C	-2.149107	2.344605	0.775858
C	-3.427876	2.245198	0.254221
H	4.891342	0.264585	-0.777337
H	3.624029	0.114120	-1.974185
H	4.273547	0.667408	1.493916
H	2.776365	0.019038	2.089519
H	4.019722	2.564751	-0.167439
H	4.482093	2.458164	-1.862963
H	2.778530	2.391201	-1.413501
H	3.514982	-2.303709	1.455244
H	5.032324	-1.648963	0.837413
H	4.661694	-1.540661	2.555866
H	-1.314974	-2.029139	0.667225
H	-0.642719	-1.492373	-0.858355
H	-0.308972	1.333290	1.172272
H	-4.849113	0.946148	-0.700390
H	-1.804196	3.277720	1.200505
H	-4.096038	3.095728	0.266626

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	1.734686
S2	C7	1.805004
S2	C10	1.802145
O3	C7	1.206588
N4	C7	1.350899
N4	C6	1.450725
N4	C5	1.455672
C5	H18	1.088788
C5	H17	1.092196
C5	C8	1.520145
C6	C9	1.520922
C6	H20	1.091352
C6	H19	1.092453
C8	H22	1.090406
C8	H23	1.088760
C8	H21	1.091001
C9	H24	1.089378
C9	H26	1.090185
C9	H25	1.090468
C10	H27	1.091743
C10	C11	1.507135
C10	H28	1.090722
C11	C12	1.394407
C11	C13	1.389110
C12	C14	1.384771
C13	H29	1.081433
C13	C15	1.385833
C14	H30	1.081177
C14	C16	1.385019
C15	H31	1.081662
C15	C16	1.384643
C16	H32	1.081663

Total SCF energy

	Value	Units
Total Energy	-1455.38009726	Eh
Nuclear Repulsion	1329.58612716	Eh
Electronic Energy	-2784.96622442	Eh
One Electron Energy	-4637.72074256	Eh
Two Electron Energy	1852.75451814	Eh
Potential Energy	-2906.74513146	Eh
Kinetic Energy	1451.36503420	Eh
Virial Ratio	2.00276640
Dispersion correction	-0.013977229	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	30.23015	-29.12879	1.10137
y	9.93534	-9.37061	0.56472
z	4.86564	-4.06971	0.79593
μ [Debye]			3.74035

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1455.38009726	Eh
Final Single Point Energy	-1455.39407449
Nuclear Repulsion	1329.58612716	Eh
Dispersion correction	-0.013977229	Eh

Report data

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