esprocarb_CONF67_water

Title:	esprocarb_CONF67_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367945
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_CONF67_water
S	-0.544192	1.355337	-0.668459
O	0.218300	-1.152667	-0.954557
N	1.634729	0.155049	0.250855
C	2.576215	-0.955792	0.479084
C	3.873594	-0.773917	-0.324025
C	2.813172	-1.164181	1.971365
C	4.833093	-1.933536	-0.073177
C	3.592752	-0.654746	-1.817992
C	1.981640	1.478188	0.761568
C	0.522163	-0.074552	-0.465120
C	2.586995	2.435639	-0.254617
C	-2.021569	0.598498	-1.413965
C	-3.031485	0.178290	-0.389360
C	-2.970931	-1.076572	0.213278
C	-4.043488	1.056475	-0.008746
C	-3.898923	-1.441455	1.178183
C	-4.973774	0.692337	0.955078
C	-4.902631	-0.558112	1.553878
H	2.085461	-1.852956	0.102912
H	4.366635	0.143604	0.017486
H	3.479404	-0.417439	2.405754
H	1.872946	-1.144434	2.522309
H	3.264567	-2.139735	2.144640
H	4.365467	-2.891720	-0.313336
H	5.719208	-1.834749	-0.701900
H	5.175663	-1.978103	0.960229
H	3.138206	-1.570456	-2.203292
H	2.926120	0.173786	-2.059012
H	4.520137	-0.492294	-2.369467
H	1.099642	1.926670	1.223503
H	2.686914	1.336343	1.578028
H	3.550769	2.084076	-0.619936
H	1.937762	2.599318	-1.113929
H	2.748361	3.402262	0.223998
H	-1.707419	-0.225406	-2.052483
H	-2.430646	1.374583	-2.061268
H	-2.196118	-1.775752	-0.072567
H	-4.105781	2.033715	-0.473216
H	-3.838491	-2.420081	1.636731
H	-5.754995	1.386385	1.237150
H	-5.626069	-0.843685	2.306381

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	1.819678
S1	C10	1.795283
O2	C10	1.222380
N3	C10	1.342810
N3	C9	1.460093
N3	C4	1.473924
C4	H19	1.089609
C4	C6	1.525279
C4	C5	1.536638
C5	C8	1.524799
C5	C7	1.525870
C5	H20	1.096159
C6	H23	1.088801
C6	H21	1.090955
C6	H22	1.089933
C7	H24	1.092917
C7	H25	1.090986
C7	H26	1.089618
C8	H29	1.091127
C8	H28	1.090392
C8	H27	1.092517
C9	H31	1.088181
C9	C11	1.521775
C9	H30	1.091989
C11	H33	1.089363
C11	H32	1.088997
C11	H34	1.090629
C12	C13	1.498773
C12	H36	1.090254
C12	H35	1.088675
C13	C15	1.392920
C13	C14	1.393384
C14	C16	1.387570
C14	H37	1.082079
C15	C17	1.388159
C15	H38	1.083795
C16	H39	1.082417
C16	C18	1.388838
C17	H40	1.082392
C17	C18	1.388253
C18	H41	1.082209

Solvation input


CPCM Dielectric	-0.02380063Eh
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	-1113.72649428	Eh
Nuclear Repulsion	1487.90701790	Eh
Electronic Energy	-2601.63351218	Eh
One Electron Energy	-4476.42514846	Eh
Two Electron Energy	1874.79163628	Eh
Potential Energy	-2223.38027028	Eh
Kinetic Energy	1109.65377600	Eh
Virial Ratio	2.00367026
Dispersion correction	-0.019662697	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	25.64796	-24.64628	1.00168
y	-2.80017	3.75892	0.95874
z	2.38032	-1.51860	0.86172
μ [Debye]			4.14953

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1113.72649428	Eh
Final Single Point Energy	-1113.74615698
CPCM Dielectric	-0.02380063	Eh
Nuclear Repulsion	1487.9070179	Eh
Dispersion correction	-0.019662697	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License