esprocarb_CONF57_water

Title:	esprocarb_CONF57_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367950
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_CONF57_water
S	-0.445619	1.857665	0.511149
O	0.437906	-0.300353	1.739331
N	1.862897	0.587833	0.205145
C	2.910267	-0.408804	0.493259
C	2.991335	-1.489199	-0.597825
C	4.249029	0.273301	0.756547
C	4.067189	-2.517723	-0.259257
C	1.655572	-2.195921	-0.800321
C	2.069690	1.521259	-0.899708
C	0.708884	0.534456	0.889574
C	1.405936	1.128321	-2.209739
C	-1.937985	1.286747	1.382143
C	-2.788435	0.383304	0.540532
C	-2.615999	-0.999120	0.556887
C	-3.769433	0.924586	-0.287354
C	-3.404597	-1.818363	-0.239087
C	-4.560712	0.106748	-1.081239
C	-4.379197	-1.269450	-1.061147
H	2.613140	-0.900246	1.419664
H	3.279575	-1.006542	-1.538472
H	4.927482	-0.420145	1.250645
H	4.742536	0.611208	-0.155687
H	4.130073	1.130074	1.419159
H	3.887272	-2.969133	0.719432
H	4.066263	-3.322068	-0.996095
H	5.069074	-2.090065	-0.251297
H	0.851295	-1.513958	-1.076885
H	1.735511	-2.936543	-1.597524
H	1.349915	-2.723332	0.105767
H	1.751110	2.521060	-0.597671
H	3.142962	1.608277	-1.055351
H	1.828495	0.212436	-2.619776
H	0.331297	0.991331	-2.102531
H	1.567110	1.920636	-2.941495
H	-2.475529	2.204285	1.624238
H	-1.644840	0.824799	2.322519
H	-1.867409	-1.442930	1.199062
H	-3.919437	1.997510	-0.306849
H	-3.259459	-2.890370	-0.211978
H	-5.321948	0.544824	-1.713444
H	-4.995789	-1.909768	-1.678323

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	1.796375
S1	C12	1.819817
O2	C10	1.221647
N3	C4	1.474204
N3	C9	1.461078
N3	C10	1.342773
C4	C6	1.525409
C4	H19	1.089966
C4	C5	1.537625
C5	C7	1.526418
C5	H20	1.095836
C5	C8	1.524704
C6	H22	1.090826
C6	H23	1.089617
C6	H21	1.088714
C7	H24	1.092691
C7	H26	1.089371
C7	H25	1.090826
C8	H28	1.091075
C8	H27	1.090148
C8	H29	1.092055
C9	C11	1.520247
C9	H30	1.091935
C9	H31	1.087984
C11	H34	1.090508
C11	H32	1.088821
C11	H33	1.088627
C12	C13	1.499261
C12	H36	1.087951
C12	H35	1.090614
C13	C15	1.393104
C13	C14	1.393233
C14	H37	1.081547
C14	C16	1.388028
C15	H38	1.083535
C15	C17	1.387528
C16	H39	1.082127
C16	C18	1.388140
C17	C18	1.388262
C17	H40	1.082162
C18	H41	1.082173

Solvation input


CPCM Dielectric	-0.02381953Eh
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	-1113.72642934	Eh
Nuclear Repulsion	1510.48276100	Eh
Electronic Energy	-2624.20919034	Eh
One Electron Energy	-4521.63888733	Eh
Two Electron Energy	1897.42969699	Eh
Potential Energy	-2223.38576713	Eh
Kinetic Energy	1109.65933779	Eh
Virial Ratio	2.00366517
Dispersion correction	-0.020555550	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.47475	-19.54757	0.92718
y	-8.92694	9.47292	0.54598
z	-8.58570	7.34929	-1.23642
μ [Debye]			4.16613

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1113.72642934	Eh
Final Single Point Energy	-1113.74698489
CPCM Dielectric	-0.02381953	Eh
Nuclear Repulsion	1510.482761	Eh
Dispersion correction	-0.020555550	Eh

Report data

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