orbencarb_CONF104_water

Title:	orbencarb_CONF104_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367205
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_CONF104_water
Cl	-2.235743	-1.699683	0.927911
S	0.502229	0.169330	-0.414071
O	2.012206	0.630211	1.690845
N	3.083392	-0.325294	-0.061638
C	4.368535	-0.313281	0.631147
C	3.069054	-0.874756	-1.409788
C	2.007175	0.179408	0.554567
C	4.605249	-1.563494	1.457220
C	3.373377	0.157508	-2.479958
C	-0.643138	0.919898	0.787336
C	-2.012977	0.898033	0.183605
C	-2.817437	-0.240045	0.195374
C	-2.522304	2.040716	-0.428830
C	-4.087687	-0.241921	-0.359603
C	-3.788320	2.056153	-0.992443
C	-4.572701	0.912509	-0.954653
H	5.143307	-0.213993	-0.129864
H	4.436639	0.577073	1.254154
H	3.809752	-1.674901	-1.438347
H	2.112665	-1.363370	-1.603279
H	4.568578	-2.460779	0.838216
H	5.589784	-1.520712	1.923606
H	3.862945	-1.664336	2.249223
H	3.387234	-0.316345	-3.461383
H	2.623213	0.948223	-2.498034
H	4.349171	0.616979	-2.317942
H	-0.338252	1.946220	0.982228
H	-0.605301	0.362146	1.721310
H	-1.909889	2.933535	-0.453965
H	-4.693893	-1.136940	-0.328004
H	-4.161424	2.958916	-1.456887
H	-5.564388	0.912514	-1.386651

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	1.733644
S2	C7	1.789755
S2	C10	1.821702
O3	C7	1.222447
N4	C5	1.460030
N4	C6	1.455892
N4	C7	1.338908
C5	H18	1.088809
C5	H17	1.090535
C5	C8	1.517057
C6	H19	1.090725
C6	H20	1.091266
C6	C9	1.517711
C8	H21	1.090702
C8	H22	1.090255
C8	H23	1.090162
C9	H26	1.090659
C9	H24	1.089919
C9	H25	1.090093
C10	H27	1.088244
C10	H28	1.088497
C10	C11	1.497140
C11	C12	1.393742
C11	C13	1.392916
C12	C14	1.386196
C13	H29	1.082963
C13	C15	1.385891
C14	C16	1.386374
C14	H30	1.081454
C15	C16	1.387301
C15	H31	1.081617
C16	H32	1.081696

Solvation input


CPCM Dielectric	-0.02564180Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1455.38979373	Eh
Nuclear Repulsion	1324.03252481	Eh
Electronic Energy	-2779.42231854	Eh
One Electron Energy	-4627.39518014	Eh
Two Electron Energy	1847.97286160	Eh
Potential Energy	-2906.73101908	Eh
Kinetic Energy	1451.34122535	Eh
Virial Ratio	2.00278954
Dispersion correction	-0.013342117	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.31296	-23.92984	0.38312
y	3.19483	-3.11521	0.07962
z	-7.24603	5.57040	-1.67563
μ [Debye]			4.37370

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1455.38979373	Eh
Final Single Point Energy	-1455.40313584
CPCM Dielectric	-0.0256418	Eh
Nuclear Repulsion	1324.03252481	Eh
Dispersion correction	-0.013342117	Eh

Report data

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