orbencarb_CONF55_gas

Title:	orbencarb_CONF55_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367261
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_CONF55_gas
Cl	-3.465661	-1.647149	-1.023011
S	0.783556	-1.030523	1.126137
O	1.133906	-0.079129	-1.311367
N	2.944990	0.079039	0.038816
C	3.739260	0.709229	-1.005877
C	3.580553	-0.139431	1.324299
C	1.669230	-0.259989	-0.245888
C	4.463073	-0.301434	-1.880957
C	3.410217	1.031566	2.279493
C	-0.821078	-1.251173	0.335506
C	-1.740881	-0.057148	0.337297
C	-2.993135	-0.158646	-0.267841
C	-1.420932	1.158886	0.927849
C	-3.890545	0.895613	-0.286130
C	-2.306700	2.224833	0.920174
C	-3.544289	2.095490	0.312700
H	3.092315	1.339199	-1.614151
H	4.455684	1.373320	-0.517450
H	3.207089	-1.059904	1.776547
H	4.640922	-0.322331	1.137474
H	5.123129	-0.941850	-1.293861
H	3.750519	-0.935979	-2.405912
H	5.073430	0.208014	-2.627222
H	2.358727	1.193611	2.514032
H	3.937809	0.843323	3.214764
H	3.808145	1.952327	1.851605
H	-1.285563	-2.078954	0.875964
H	-0.651558	-1.598120	-0.683663
H	-0.458298	1.268922	1.408844
H	-4.851389	0.774264	-0.767003
H	-2.024816	3.157943	1.389225
H	-4.242002	2.921979	0.300909

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	1.734706
S2	C7	1.805711
S2	C10	1.802397
O3	C7	1.206038
N4	C7	1.350393
N4	C6	1.450564
N4	C5	1.455812
C5	H18	1.092173
C5	H17	1.088760
C5	C8	1.520234
C6	H20	1.092126
C6	H19	1.091455
C6	C9	1.520738
C8	H23	1.090406
C8	H21	1.091095
C8	H22	1.089017
C9	H26	1.090521
C9	H25	1.090193
C9	H24	1.089449
C10	H27	1.092274
C10	C11	1.507228
C10	H28	1.089869
C11	C12	1.394501
C11	C13	1.389193
C12	C14	1.384609
C13	C15	1.385961
C13	H29	1.081725
C14	H30	1.081289
C14	C16	1.384989
C15	H31	1.081740
C15	C16	1.384695
C16	H32	1.081678

Total SCF energy

	Value	Units
Total Energy	-1455.37985113	Eh
Nuclear Repulsion	1332.04777048	Eh
Electronic Energy	-2787.42762162	Eh
One Electron Energy	-4642.68253503	Eh
Two Electron Energy	1855.25491342	Eh
Potential Energy	-2906.74560768	Eh
Kinetic Energy	1451.36575655	Eh
Virial Ratio	2.00276574
Dispersion correction	-0.014096291	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.54782	-28.43562	1.11220
y	10.47076	-9.90349	0.56727
z	4.69692	-3.92636	0.77056
μ [Debye]			3.72922

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1455.37985113	Eh
Final Single Point Energy	-1455.39394743
Nuclear Repulsion	1332.04777048	Eh
Dispersion correction	-0.014096291	Eh

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