orbencarb_CONF36_gas

Title:	orbencarb_CONF36_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367266
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_CONF36_gas
Cl	-3.376808	-0.807695	1.816124
S	0.731984	-1.425096	-0.591498
O	1.157372	0.409931	1.256384
N	2.913408	0.031281	-0.122032
C	3.753141	0.976372	0.600030
C	3.491796	-0.636947	-1.271707
C	1.653602	-0.168964	0.321837
C	3.616091	2.399536	0.083561
C	4.198013	-1.937841	-0.921207
C	-0.858744	-1.243761	0.236249
C	-1.708314	-0.074788	-0.192456
C	-2.895343	0.197004	0.486421
C	-1.385522	0.755404	-1.258509
C	-3.722538	1.249369	0.130753
C	-2.202439	1.811227	-1.630572
C	-3.372343	2.062591	-0.934000
H	3.504306	0.935951	1.659291
H	4.786487	0.635019	0.507019
H	2.721305	-0.811848	-2.024715
H	4.195244	0.059399	-1.733600
H	3.866410	2.468974	-0.976040
H	2.597997	2.760956	0.219872
H	4.285797	3.067206	0.626235
H	3.502064	-2.660913	-0.497398
H	4.643847	-2.381732	-1.811508
H	4.996571	-1.773148	-0.196910
H	-0.677989	-1.208222	1.310001
H	-1.384450	-2.180696	0.036773
H	-0.473974	0.567084	-1.809796
H	-4.632955	1.427251	0.686221
H	-1.919121	2.438678	-2.464909
H	-4.015424	2.886040	-1.214245

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	1.734745
S2	C7	1.805942
S2	C10	1.802349
O3	C7	1.206127
N4	C7	1.350640
N4	C6	1.450108
N4	C5	1.455927
C5	H18	1.092235
C5	H17	1.088846
C5	C8	1.520171
C6	H20	1.092283
C6	C9	1.521157
C6	H19	1.091452
C8	H21	1.090979
C8	H22	1.088908
C8	H23	1.090314
C9	H24	1.089400
C9	H26	1.090608
C9	H25	1.090157
C10	C11	1.507334
C10	H28	1.092705
C10	H27	1.089440
C11	C12	1.394196
C11	C13	1.389202
C12	C14	1.384999
C13	H29	1.081805
C13	C15	1.385838
C14	C16	1.384798
C14	H30	1.081224
C15	H31	1.081703
C15	C16	1.384584
C16	H32	1.081739

Total SCF energy

	Value	Units
Total Energy	-1455.37978470	Eh
Nuclear Repulsion	1335.98867849	Eh
Electronic Energy	-2791.36846320	Eh
One Electron Energy	-4650.60133162	Eh
Two Electron Energy	1859.23286842	Eh
Potential Energy	-2906.74580589	Eh
Kinetic Energy	1451.36602118	Eh
Virial Ratio	2.00276551
Dispersion correction	-0.014107301	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.14030	-28.06607	1.07423
y	6.78129	-6.58201	0.19927
z	-9.81405	8.82430	-0.98976
μ [Debye]			3.74715

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1455.3797847	Eh
Final Single Point Energy	-1455.39389201
Nuclear Repulsion	1335.98867849	Eh
Dispersion correction	-0.014107301	Eh

Report data

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