orbencarb_CONF113_water

Title:	orbencarb_CONF113_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367204
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_CONF113_water
Cl	-2.086100	-1.915229	0.565022
S	0.523189	0.440449	-0.374666
O	2.060865	0.601187	1.751234
N	3.162562	0.239254	-0.200297
C	4.455539	0.213972	0.479552
C	3.110584	-0.160367	-1.602180
C	2.058763	0.417900	0.542847
C	4.850573	-1.146557	1.025987
C	2.808023	-1.631540	-1.833618
C	-0.651546	0.774792	0.975893
C	-2.021034	0.788992	0.369196
C	-2.752125	-0.373542	0.133836
C	-2.595038	1.999296	-0.013577
C	-4.013963	-0.339153	-0.439967
C	-3.852070	2.052674	-0.593415
C	-4.562924	0.880258	-0.805237
H	5.199389	0.559509	-0.238964
H	4.438759	0.949566	1.282423
H	2.387491	0.464372	-2.131239
H	4.077532	0.090101	-2.036973
H	5.016869	-1.873355	0.231490
H	5.780865	-1.056008	1.588991
H	4.092235	-1.543640	1.701541
H	1.857243	-1.926596	-1.390775
H	2.747111	-1.824433	-2.905161
H	3.588000	-2.272745	-1.425326
H	-0.429180	1.743385	1.418832
H	-0.552751	0.009187	1.743583
H	-2.038475	2.913023	0.154550
H	-4.562783	-1.256623	-0.603493
H	-4.274938	3.006589	-0.877688
H	-5.546251	0.907949	-1.254708

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	1.733871
S2	C7	1.788946
S2	C10	1.820933
O3	C7	1.222210
N4	C7	1.342591
N4	C6	1.458655
N4	C5	1.461035
C5	H18	1.089028
C5	H17	1.090401
C5	C8	1.518447
C6	H20	1.089389
C6	H19	1.092275
C6	C9	1.519690
C8	H21	1.089548
C8	H22	1.091153
C8	H23	1.090470
C9	H26	1.089133
C9	H25	1.090469
C9	H24	1.089564
C10	C11	1.497925
C10	H28	1.088696
C10	H27	1.088032
C11	C13	1.393137
C11	C12	1.393332
C12	C14	1.386603
C13	C15	1.385349
C13	H29	1.083017
C14	H30	1.081525
C14	C16	1.386270
C15	C16	1.387350
C15	H31	1.081472
C16	H32	1.081537

Solvation input


CPCM Dielectric	-0.02518737Eh
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	-1455.38854499	Eh
Nuclear Repulsion	1330.04715252	Eh
Electronic Energy	-2785.43569751	Eh
One Electron Energy	-4639.41868709	Eh
Two Electron Energy	1853.98298959	Eh
Potential Energy	-2906.72657844	Eh
Kinetic Energy	1451.33803345	Eh
Virial Ratio	2.00279088
Dispersion correction	-0.013727743	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.05409	-22.74987	0.30422
y	1.53598	-1.14494	0.39104
z	-5.55947	3.95043	-1.60904
μ [Debye]			4.27935

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1455.38854499	Eh
Final Single Point Energy	-1455.40227273
CPCM Dielectric	-0.02518737	Eh
Nuclear Repulsion	1330.04715252	Eh
Dispersion correction	-0.013727743	Eh

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