esprocarb_CONF40_water

Title:	esprocarb_CONF40_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367960
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_CONF40_water
S	-0.498174	1.866774	0.483030
O	0.478281	0.519886	-1.561328
N	1.775499	0.491632	0.297482
C	2.830015	-0.329857	-0.327007
C	2.352173	-1.759084	-0.641084
C	3.508984	0.369973	-1.499979
C	3.535765	-2.629699	-1.053903
C	1.636692	-2.383092	0.552135
C	2.019647	0.928971	1.666211
C	0.687843	0.837072	-0.400779
C	2.851460	2.196836	1.741872
C	-1.962308	1.685767	-0.584202
C	-2.756489	0.458054	-0.254167
C	-2.505080	-0.758769	-0.885225
C	-3.754343	0.515676	0.716569
C	-3.230494	-1.892748	-0.546260
C	-4.483308	-0.616223	1.053501
C	-4.220679	-1.826216	0.424777
H	3.585037	-0.424938	0.458031
H	1.655342	-1.726051	-1.482098
H	2.923799	0.330585	-2.417043
H	3.705228	1.416136	-1.262866
H	4.472073	-0.096832	-1.702911
H	4.306460	-2.643579	-0.279054
H	3.212139	-3.659377	-1.213145
H	3.999635	-2.291660	-1.980471
H	0.739929	-1.831898	0.838526
H	1.326003	-3.402960	0.320383
H	2.292136	-2.431642	1.425535
H	1.072069	1.059227	2.189054
H	2.526561	0.115515	2.185129
H	3.830318	2.057290	1.281394
H	2.355744	3.028675	1.240188
H	3.010256	2.478801	2.782805
H	-1.649846	1.714387	-1.626298
H	-2.546556	2.586567	-0.394623
H	-1.741213	-0.823336	-1.648277
H	-3.965007	1.457104	1.210477
H	-3.021969	-2.830585	-1.044778
H	-5.258954	-0.552341	1.805753
H	-4.787235	-2.710414	0.686166

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	1.820834
S1	C10	1.802232
O2	C10	1.221228
N3	C9	1.457495
N3	C4	1.475410
N3	C10	1.337869
C4	C5	1.539372
C4	H19	1.093336
C4	C6	1.525328
C5	C8	1.524818
C5	C7	1.526198
C5	H20	1.092689
C6	H22	1.090500
C6	H21	1.088577
C6	H23	1.089325
C7	H26	1.089942
C7	H25	1.091022
C7	H24	1.092957
C8	H29	1.093065
C8	H27	1.090880
C8	H28	1.091040
C9	H31	1.089930
C9	C11	1.518262
C9	H30	1.090062
C11	H33	1.090586
C11	H34	1.090074
C11	H32	1.090723
C12	C13	1.498975
C12	H36	1.090287
C12	H35	1.088309
C13	C15	1.393327
C13	C14	1.393592
C14	H37	1.081624
C14	C16	1.388175
C15	H38	1.083795
C15	C17	1.387843
C16	C18	1.388454
C16	H39	1.082378
C17	C18	1.388651
C17	H40	1.082400
C18	H41	1.082181

Solvation input


CPCM Dielectric	-0.02351094Eh
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	-1113.72491651	Eh
Nuclear Repulsion	1511.44625850	Eh
Electronic Energy	-2625.17117500	Eh
One Electron Energy	-4523.64790028	Eh
Two Electron Energy	1898.47672527	Eh
Potential Energy	-2223.37895578	Eh
Kinetic Energy	1109.65403927	Eh
Virial Ratio	2.00366860
Dispersion correction	-0.020497996	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.96663	-20.10108	0.86555
y	-8.92558	8.78511	-0.14047
z	1.60879	-0.27453	1.33426
μ [Debye]			4.05826

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1113.72491651	Eh
Final Single Point Energy	-1113.7454145
CPCM Dielectric	-0.02351094	Eh
Nuclear Repulsion	1511.4462585	Eh
Dispersion correction	-0.020497996	Eh

Report data

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