orbencarb_CONF41_water

Title:	orbencarb_CONF41_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367187
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_CONF41_water
Cl	-3.433395	-0.927832	1.760266
S	0.741875	-1.383194	-0.573435
O	1.207489	0.485033	1.228828
N	2.945874	0.029555	-0.151770
C	3.846694	0.923843	0.571044
C	3.484397	-0.629591	-1.334868
C	1.694848	-0.131832	0.295047
C	3.796235	2.356120	0.074465
C	4.156396	-1.957179	-1.039740
C	-0.836693	-1.214102	0.278084
C	-1.706827	-0.058071	-0.143829
C	-2.941153	0.135805	0.477456
C	-1.365309	0.830186	-1.157897
C	-3.808403	1.148812	0.102270
C	-2.219832	1.850977	-1.548054
C	-3.444854	2.010591	-0.920898
H	3.618528	0.879210	1.634736
H	4.854166	0.522095	0.456561
H	2.697279	-0.749182	-2.080564
H	4.202837	0.058825	-1.781686
H	4.518875	2.962104	0.621584
H	4.044260	2.420405	-0.985609
H	2.809810	2.795319	0.222797
H	4.572651	-2.371656	-1.957760
H	4.974077	-1.836407	-0.328381
H	3.454835	-2.684422	-0.631413
H	-0.653355	-1.199125	1.352035
H	-1.351769	-2.156169	0.071102
H	-0.417975	0.714960	-1.668100
H	-4.760351	1.262124	0.603021
H	-1.924203	2.519595	-2.345226
H	-4.120486	2.800223	-1.220832

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	1.737592
S2	C7	1.796754
S2	C10	1.801542
O3	C7	1.220651
N4	C7	1.338192
N4	C6	1.457464
N4	C5	1.460715
C5	H18	1.090646
C5	H17	1.088803
C5	C8	1.516758
C6	H20	1.090742
C6	C9	1.516962
C6	H19	1.090834
C8	H22	1.090599
C8	H23	1.089923
C8	H21	1.090305
C9	H26	1.089863
C9	H25	1.090514
C9	H24	1.089872
C10	C11	1.507167
C10	H28	1.093451
C10	H27	1.089591
C11	C12	1.395401
C11	C13	1.390672
C12	C14	1.385305
C13	H29	1.082139
C13	C15	1.387244
C14	C16	1.386255
C14	H30	1.081571
C15	H31	1.081633
C15	C16	1.385453
C16	H32	1.081646

Solvation input


CPCM Dielectric	-0.02584292Eh
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	-1455.38899602	Eh
Nuclear Repulsion	1332.14291486	Eh
Electronic Energy	-2787.53191087	Eh
One Electron Energy	-4643.67333938	Eh
Two Electron Energy	1856.14142850	Eh
Potential Energy	-2906.72553434	Eh
Kinetic Energy	1451.33653832	Eh
Virial Ratio	2.00279222
Dispersion correction	-0.014061888	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.64652	-28.11224	1.53427
y	6.85481	-6.74944	0.10536
z	-9.93542	8.24804	-1.68738
μ [Debye]			5.80307

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1455.38899602	Eh
Final Single Point Energy	-1455.4030579
CPCM Dielectric	-0.02584292	Eh
Nuclear Repulsion	1332.14291486	Eh
Dispersion correction	-0.014061888	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License