esprocarb_CONF16_water

Title:	esprocarb_CONF16_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367979
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H23NOS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

41
esprocarb_CONF16_water
S	-0.470712	2.083488	0.306165
O	0.413959	0.142324	1.838386
N	1.721747	0.592686	0.035638
C	2.631983	-0.526413	0.330660
C	2.355342	-1.722857	-0.600439
C	4.083676	-0.066947	0.301097
C	3.200087	-2.926418	-0.190540
C	0.879502	-2.111571	-0.620247
C	1.922277	1.325766	-1.209741
C	0.650451	0.777722	0.821977
C	2.551331	2.697453	-1.032520
C	-1.984484	1.540525	1.159759
C	-2.613870	0.355583	0.490257
C	-3.271338	0.513197	-0.729332
C	-2.540451	-0.915801	1.051879
C	-3.837426	-0.574506	-1.375044
C	-3.100342	-2.009252	0.401706
C	-3.748694	-1.842970	-0.813135
H	2.411947	-0.844286	1.349540
H	2.646847	-1.441224	-1.619146
H	4.431279	0.164747	-0.707059
H	4.227489	0.814874	0.924906
H	4.731718	-0.847253	0.697105
H	3.006555	-3.207135	0.847807
H	2.960550	-3.789807	-0.812724
H	4.269514	-2.744209	-0.293046
H	0.237570	-1.311184	-0.991653
H	0.727018	-2.970554	-1.275483
H	0.527092	-2.394551	0.373872
H	2.559736	0.717829	-1.849708
H	0.972901	1.410251	-1.741226
H	2.653369	3.179438	-2.005063
H	1.947479	3.352233	-0.403689
H	3.543592	2.628617	-0.587714
H	-2.639818	2.411468	1.108887
H	-1.767546	1.358081	2.210496
H	-3.339654	1.497697	-1.177254
H	-2.047440	-1.056854	2.004875
H	-4.348798	-0.433585	-2.318516
H	-3.030603	-2.991945	0.850113
H	-4.186152	-2.693990	-1.318754

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	C10	1.796690
S1	C12	1.820697
O2	C10	1.221780
N3	C9	1.458968
N3	C4	1.472396
N3	C10	1.341731
C4	C6	1.522956
C4	H19	1.089759
C4	C5	1.541089
C5	C8	1.526301
C5	H20	1.096383
C5	C7	1.526490
C6	H21	1.091278
C6	H23	1.088879
C6	H22	1.089692
C7	H25	1.090840
C7	H26	1.089670
C7	H24	1.092896
C8	H29	1.092036
C8	H27	1.091164
C8	H28	1.091072
C9	C11	1.519421
C9	H30	1.088806
C9	H31	1.091297
C11	H34	1.089575
C11	H33	1.090322
C11	H32	1.090212
C12	H36	1.088300
C12	H35	1.091143
C12	C13	1.499482
C13	C14	1.394455
C13	C15	1.391843
C14	H37	1.083763
C14	C16	1.385820
C15	H38	1.082200
C15	C17	1.389906
C16	H39	1.082358
C16	C18	1.390186
C17	H40	1.082413
C17	C18	1.387029
C18	H41	1.082245

Solvation input


CPCM Dielectric	-0.02478678Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1113.72695421	Eh
Nuclear Repulsion	1531.63923133	Eh
Electronic Energy	-2645.36618554	Eh
One Electron Energy	-4564.10142526	Eh
Two Electron Energy	1918.73523972	Eh
Potential Energy	-2223.38142775	Eh
Kinetic Energy	1109.65447354	Eh
Virial Ratio	2.00367004
Dispersion correction	-0.021455701	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.06076	-18.28165	0.77911
y	-8.85783	8.95555	0.09771
z	-7.01002	5.47577	-1.53424
μ [Debye]			4.38080

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1113.72695421	Eh
Final Single Point Energy	-1113.74840991
CPCM Dielectric	-0.02478678	Eh
Nuclear Repulsion	1531.63923133	Eh
Dispersion correction	-0.021455701	Eh

Report data

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