orbencarb_CONF83_water

Title:	orbencarb_CONF83_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367175
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_CONF83_water
Cl	-2.514691	-0.069101	2.367160
S	0.603005	-1.566639	-0.770258
O	0.832263	0.463237	0.888187
N	2.562416	0.220371	-0.555461
C	3.277983	1.340223	0.055518
C	3.263799	-0.592039	-1.541984
C	1.382952	-0.134181	-0.021929
C	3.974853	1.012974	1.365123
C	4.088633	-1.724197	-0.954991
C	-1.002161	-1.502933	0.067659
C	-1.830279	-0.292863	-0.265159
C	-2.537809	0.421305	0.699564
C	-1.944293	0.140748	-1.585618
C	-3.297323	1.537942	0.375936
C	-2.703153	1.247085	-1.927776
C	-3.374400	1.956032	-0.941443
H	4.008604	1.681424	-0.676915
H	2.581117	2.166115	0.198187
H	2.545324	-0.980596	-2.266519
H	3.906233	0.080826	-2.108897
H	4.745668	0.253980	1.236939
H	4.457894	1.911681	1.750504
H	3.275238	0.664077	2.123833
H	4.898048	-1.349969	-0.329259
H	3.478814	-2.401073	-0.355898
H	4.535308	-2.305569	-1.762045
H	-0.849493	-1.619924	1.137093
H	-1.507989	-2.408521	-0.276151
H	-1.413790	-0.399249	-2.359955
H	-3.823246	2.077827	1.151726
H	-2.766856	1.556666	-2.962323
H	-3.960863	2.829706	-1.192341

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	1.738364
S2	C7	1.794505
S2	C10	1.811828
O3	C7	1.220032
N4	C7	1.342199
N4	C5	1.462669
N4	C6	1.457798
C5	H17	1.089350
C5	H18	1.089988
C5	C8	1.519140
C6	C9	1.518780
C6	H20	1.089431
C6	H19	1.091849
C8	H21	1.089339
C8	H22	1.090652
C8	H23	1.089418
C9	H24	1.089376
C9	H25	1.090391
C9	H26	1.090343
C10	C11	1.503601
C10	H27	1.086593
C10	H28	1.092775
C11	C12	1.393314
C11	C13	1.394500
C12	C14	1.388695
C13	H29	1.082879
C13	C15	1.384530
C14	C16	1.384279
C14	H30	1.081629
C15	C16	1.387815
C15	H31	1.081751
C16	H32	1.081755

Solvation input


CPCM Dielectric	-0.02667641Eh
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	-1455.38714212	Eh
Nuclear Repulsion	1355.55266427	Eh
Electronic Energy	-2810.93980639	Eh
One Electron Energy	-4691.05863443	Eh
Two Electron Energy	1880.11882804	Eh
Potential Energy	-2906.71334184	Eh
Kinetic Energy	1451.32619972	Eh
Virial Ratio	2.00279809
Dispersion correction	-0.014698937	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.25445	-24.98282	1.27163
y	1.76567	-1.87217	-0.10650
z	-9.56940	7.72741	-1.84199
μ [Debye]			5.69573

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1455.38714212	Eh
Final Single Point Energy	-1455.40184106
CPCM Dielectric	-0.02667641	Eh
Nuclear Repulsion	1355.55266427	Eh
Dispersion correction	-0.014698937	Eh

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