orbencarb_CONF29_water

Title:	orbencarb_CONF29_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367191
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_CONF29_water
Cl	-2.825739	-1.126388	-1.695629
S	0.774132	-1.204614	1.258512
O	0.696134	-0.284200	-1.209178
N	2.668022	0.021162	-0.136876
C	3.263237	0.708054	-1.278944
C	3.507512	-0.145757	1.041692
C	1.403116	-0.408109	-0.222648
C	3.955544	-0.238557	-2.241921
C	3.404738	1.010973	2.018461
C	-0.955491	-1.424333	0.767114
C	-1.712513	-0.137953	0.590493
C	-2.566807	0.092855	-0.485003
C	-1.601955	0.875720	1.541894
C	-3.256849	1.288939	-0.630244
C	-2.289037	2.070856	1.418385
C	-3.112076	2.283686	0.321408
H	2.497098	1.285705	-1.793219
H	3.976624	1.431932	-0.884025
H	3.280817	-1.092749	1.534813
H	4.534501	-0.250814	0.690491
H	4.405421	0.325031	-3.059601
H	4.750127	-0.798414	-1.746831
H	3.252492	-0.951822	-2.672423
H	4.080099	0.849815	2.858784
H	3.682071	1.952598	1.543051
H	2.393879	1.113215	2.413388
H	-1.385375	-2.001317	1.588798
H	-0.998248	-2.059546	-0.113247
H	-0.950362	0.723369	2.393322
H	-3.902773	1.440341	-1.484471
H	-2.177571	2.835832	2.175111
H	-3.646818	3.216788	0.205639

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	1.737589
S2	C7	1.795516
S2	C10	1.811448
O3	C7	1.220008
N4	C7	1.338513
N4	C6	1.456581
N4	C5	1.459596
C5	H18	1.090358
C5	H17	1.088636
C5	C8	1.517460
C6	H20	1.090452
C6	H19	1.091491
C6	C9	1.517453
C8	H21	1.090239
C8	H22	1.090833
C8	H23	1.090120
C9	H25	1.090681
C9	H24	1.090058
C9	H26	1.090072
C10	C11	1.503014
C10	H27	1.092188
C10	H28	1.086443
C11	C12	1.392761
C11	C13	1.394604
C12	C14	1.388478
C13	H29	1.082919
C13	C15	1.384083
C14	C16	1.384241
C14	H30	1.081593
C15	C16	1.387821
C15	H31	1.081780
C16	H32	1.081680

Solvation input


CPCM Dielectric	-0.02688981Eh
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	-1455.38776220	Eh
Nuclear Repulsion	1357.07278382	Eh
Electronic Energy	-2812.46054603	Eh
One Electron Energy	-4694.04448849	Eh
Two Electron Energy	1881.58394246	Eh
Potential Energy	-2906.72488461	Eh
Kinetic Energy	1451.33712240	Eh
Virial Ratio	2.00279097
Dispersion correction	-0.014594808	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.24345	-24.67802	1.56544
y	9.22246	-8.40159	0.82087
z	5.81603	-4.31758	1.49844
μ [Debye]			5.89003

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1455.3877622	Eh
Final Single Point Energy	-1455.40235701
CPCM Dielectric	-0.02688981	Eh
Nuclear Repulsion	1357.07278382	Eh
Dispersion correction	-0.014594808	Eh

Report data

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