esprocarb_CONF115_water

Title:	esprocarb_CONF115_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367986
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_CONF115_water
S	-0.433625	2.091523	-0.168319
O	0.230273	0.457328	1.773326
N	1.727606	0.543043	0.062026
C	2.521398	-0.567055	0.615956
C	2.181118	-1.925715	-0.034070
C	4.013066	-0.263402	0.610045
C	0.709574	-2.298509	0.124373
C	2.596584	-2.071905	-1.495260
C	2.152835	1.183792	-1.178424
C	0.592804	0.892400	0.691640
C	2.805735	2.541819	-0.979339
C	-2.026888	1.761944	0.646272
C	-2.574160	0.405256	0.314216
C	-2.721736	-0.566166	1.299128
C	-2.930785	0.091426	-0.996695
C	-3.202289	-1.830622	0.980281
C	-3.412191	-1.168220	-1.316825
C	-3.543659	-2.137239	-0.328436
H	2.233136	-0.650916	1.663053
H	2.765199	-2.651287	0.543220
H	4.234472	0.625791	1.199994
H	4.545241	-1.099175	1.065459
H	4.430863	-0.120090	-0.385886
H	0.395119	-2.298630	1.168315
H	0.054042	-1.621787	-0.429519
H	0.532947	-3.301036	-0.268906
H	1.979979	-1.464116	-2.159758
H	3.640939	-1.807512	-1.666145
H	2.473277	-3.109224	-1.811022
H	2.855259	0.521334	-1.675227
H	1.302215	1.263395	-1.858468
H	3.096754	2.951741	-1.946694
H	2.135483	3.259796	-0.506071
H	3.702379	2.463759	-0.364977
H	-2.674468	2.550060	0.257554
H	-1.938666	1.918120	1.719907
H	-2.459543	-0.335439	2.323880
H	-2.825408	0.838602	-1.774776
H	-3.305512	-2.576742	1.757600
H	-3.685646	-1.395323	-2.339177
H	-3.914852	-3.122653	-0.578297

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	C12	1.819524
S1	C10	1.797493
O2	C10	1.220967
N3	C9	1.459485
N3	C4	1.472841
N3	C10	1.343964
C4	C6	1.522272
C4	H19	1.089284
C4	C5	1.544112
C5	C7	1.526277
C5	H20	1.095842
C5	C8	1.526126
C6	H23	1.089482
C6	H22	1.090472
C6	H21	1.089828
C7	H26	1.091295
C7	H24	1.090274
C7	H25	1.092919
C8	H29	1.091302
C8	H28	1.090772
C8	H27	1.091406
C9	C11	1.519918
C9	H30	1.085847
C9	H31	1.091948
C11	H34	1.089727
C11	H33	1.090280
C11	H32	1.090185
C12	C13	1.500123
C12	H36	1.088516
C12	H35	1.091599
C13	C15	1.394331
C13	C14	1.391219
C14	H37	1.082634
C14	C16	1.389764
C15	H38	1.083876
C15	C17	1.385981
C16	H39	1.082393
C16	C18	1.386826
C17	C18	1.390394
C17	H40	1.082385
C18	H41	1.082246

Solvation input


CPCM Dielectric	-0.02519633Eh
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	-1113.72427874	Eh
Nuclear Repulsion	1547.24126860	Eh
Electronic Energy	-2660.96554734	Eh
One Electron Energy	-4595.47612596	Eh
Two Electron Energy	1934.51057862	Eh
Potential Energy	-2223.37394548	Eh
Kinetic Energy	1109.64966673	Eh
Virial Ratio	2.00367198
Dispersion correction	-0.022272305	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.41979	-17.43919	0.98060
y	-8.74740	8.59579	-0.15161
z	-6.07819	4.76008	-1.31812
μ [Debye]			4.19358

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1113.72427874	Eh
Final Single Point Energy	-1113.74655105
CPCM Dielectric	-0.02519633	Eh
Nuclear Repulsion	1547.2412686	Eh
Dispersion correction	-0.022272305	Eh

Report data

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