orbencarb_CONF8_gas

Title:	orbencarb_CONF8_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367259
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_CONF8_gas
Cl	-2.754482	-1.898718	-0.419830
S	0.576262	-1.097763	0.185059
O	1.494367	1.289080	0.855626
N	2.763063	0.171660	-0.644352
C	3.746845	1.246798	-0.645770
C	3.031789	-1.029908	-1.412777
C	1.695415	0.309725	0.173562
C	4.701825	1.222302	0.538345
C	3.801952	-2.103969	-0.657802
C	-0.700423	-0.441328	1.298130
C	-1.722896	0.391148	0.592312
C	-2.709988	-0.179090	-0.208021
C	-1.720187	1.776795	0.722886
C	-3.666203	0.590398	-0.849329
C	-2.669607	2.561013	0.088311
C	-3.644411	1.967483	-0.697776
H	4.304991	1.168394	-1.579970
H	3.221696	2.201269	-0.673429
H	2.090181	-1.437083	-1.786810
H	3.588912	-0.727851	-2.301231
H	5.407908	2.050034	0.463557
H	4.162051	1.330071	1.476721
H	5.278451	0.299275	0.577725
H	3.938439	-2.981174	-1.290954
H	4.789642	-1.755708	-0.357625
H	3.264938	-2.418479	0.236237
H	-0.207287	0.128109	2.083285
H	-1.150957	-1.322269	1.755213
H	-0.950151	2.239214	1.324798
H	-4.420043	0.113818	-1.460438
H	-2.645427	3.635744	0.207417
H	-4.390877	2.571517	-1.195958

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	1.733195
S2	C7	1.798237
S2	C10	1.816524
O3	C7	1.210276
N4	C7	1.352005
N4	C5	1.457309
N4	C6	1.451364
C5	H17	1.091056
C5	H18	1.089753
C5	C8	1.521419
C6	H20	1.091318
C6	H19	1.091933
C6	C9	1.522086
C8	H21	1.090544
C8	H23	1.089049
C8	H22	1.087897
C9	H24	1.090412
C9	H25	1.089460
C9	H26	1.089315
C10	C11	1.495542
C10	H27	1.088076
C10	H28	1.089937
C11	C12	1.392859
C11	C13	1.391788
C12	C14	1.384823
C13	H29	1.081242
C13	C15	1.385309
C14	C16	1.385571
C14	H30	1.081137
C15	H31	1.081581
C15	C16	1.385804
C16	H32	1.081783

Total SCF energy

	Value	Units
Total Energy	-1455.38152248	Eh
Nuclear Repulsion	1347.47008978	Eh
Electronic Energy	-2802.85161226	Eh
One Electron Energy	-4673.73182638	Eh
Two Electron Energy	1870.88021412	Eh
Potential Energy	-2906.75866992	Eh
Kinetic Energy	1451.37714744	Eh
Virial Ratio	2.00275902
Dispersion correction	-0.014216769	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	27.75772	-27.05681	0.70092
y	7.30277	-7.18364	0.11914
z	-0.76310	0.26612	-0.49698
μ [Debye]			2.20488

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1455.38152248	Eh
Final Single Point Energy	-1455.39573925
Nuclear Repulsion	1347.47008978	Eh
Dispersion correction	-0.014216769	Eh

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