orbencarb_CONF6_gas

Title:	orbencarb_CONF6_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367260
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_CONF6_gas
Cl	-2.723221	-1.845668	-0.626227
S	0.577536	-1.170287	0.298546
O	1.538013	1.103949	1.255659
N	2.914470	0.001845	-0.158868
C	3.978151	0.975364	0.040308
C	3.171370	-1.091768	-1.077415
C	1.762355	0.164541	0.526652
C	3.888391	2.155577	-0.913085
C	3.812043	-2.301197	-0.413751
C	-0.781850	-0.532028	1.320858
C	-1.708387	0.364266	0.563950
C	-2.638473	-0.138111	-0.343129
C	-1.666495	1.743171	0.747624
C	-3.504528	0.690742	-1.036257
C	-2.525057	2.586303	0.061172
C	-3.446316	2.059771	-0.830503
H	3.953082	1.323662	1.071512
H	4.928341	0.452816	-0.090380
H	2.245461	-1.377136	-1.579828
H	3.821769	-0.707582	-1.866452
H	3.918554	1.834204	-1.955070
H	2.964478	2.709176	-0.753757
H	4.723359	2.838166	-0.752516
H	3.157831	-2.723085	0.348218
H	4.013067	-3.077967	-1.151885
H	4.759302	-2.039978	0.059515
H	-0.348124	-0.015027	2.174393
H	-1.296468	-1.418415	1.691098
H	-0.936944	2.152224	1.433366
H	-4.217279	0.265828	-1.729357
H	-2.472682	3.654456	0.223011
H	-4.122370	2.709675	-1.369712

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	1.732939
S2	C7	1.799332
S2	C10	1.816708
O3	C7	1.210069
N4	C7	1.350473
N4	C5	1.455619
N4	C6	1.451108
C5	H18	1.092244
C5	H17	1.088725
C5	C8	1.519841
C6	C9	1.521062
C6	H20	1.092336
C6	H19	1.091403
C8	H23	1.090359
C8	H21	1.090836
C8	H22	1.088794
C9	H26	1.090649
C9	H24	1.089302
C9	H25	1.090240
C10	C11	1.494899
C10	H27	1.088086
C10	H28	1.089767
C11	C12	1.392923
C11	C13	1.391715
C12	C14	1.384729
C13	H29	1.081578
C13	C15	1.385358
C14	C16	1.385628
C14	H30	1.081182
C15	H31	1.081613
C15	C16	1.386015
C16	H32	1.081744

Total SCF energy

	Value	Units
Total Energy	-1455.38280502	Eh
Nuclear Repulsion	1346.22940405	Eh
Electronic Energy	-2801.61220907	Eh
One Electron Energy	-4671.22089445	Eh
Two Electron Energy	1869.60868538	Eh
Potential Energy	-2906.75636557	Eh
Kinetic Energy	1451.37356055	Eh
Virial Ratio	2.00276238
Dispersion correction	-0.013966538	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.32766	-25.58721	0.74045
y	8.61894	-8.47661	0.14232
z	-2.32458	1.82950	-0.49507
μ [Debye]			2.29272

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1455.38280502	Eh
Final Single Point Energy	-1455.39677156
Nuclear Repulsion	1346.22940405	Eh
Dispersion correction	-0.013966538	Eh

Report data

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