esprocarb_CONF9_water

Title:	esprocarb_CONF9_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367929
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_CONF9_water
S	-0.485621	1.921610	0.063939
O	0.426687	0.141579	1.773400
N	1.806075	0.576112	0.020535
C	2.750798	-0.483220	0.410718
C	2.601655	-1.720336	-0.497928
C	4.175302	0.052441	0.461263
C	3.413382	-2.888798	0.055222
C	1.144436	-2.140708	-0.667297
C	2.037926	1.265512	-1.244424
C	0.677951	0.729019	0.731706
C	2.599858	2.669617	-1.097380
C	-1.976554	1.507125	1.022462
C	-2.731764	0.353145	0.434686
C	-2.545682	-0.948720	0.894672
C	-3.633437	0.572952	-0.605279
C	-3.240905	-2.005887	0.321973
C	-4.331228	-0.481282	-1.175525
C	-4.134697	-1.776854	-0.714766
H	2.477886	-0.784363	1.421633
H	3.002987	-1.473918	-1.487853
H	4.562207	0.306296	-0.527116
H	4.238950	0.938084	1.092952
H	4.842488	-0.694263	0.889176
H	3.087574	-3.147788	1.065598
H	3.281402	-3.773455	-0.568903
H	4.482042	-2.679560	0.092927
H	1.080952	-3.031168	-1.294610
H	0.684339	-2.385851	0.292632
H	0.536163	-1.371022	-1.144345
H	2.731128	0.660618	-1.826836
H	1.114589	1.285407	-1.826589
H	3.569433	2.661899	-0.600546
H	2.733950	3.112657	-2.084506
H	1.936311	3.322664	-0.530712
H	-2.575672	2.417743	0.988381
H	-1.698582	1.339433	2.061252
H	-1.863858	-1.142438	1.711491
H	-3.793150	1.580977	-0.969878
H	-3.087588	-3.010754	0.693602
H	-5.031401	-0.290972	-1.978504
H	-4.679403	-2.600852	-1.156837

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	1.795017
S1	C12	1.820287
O2	C10	1.222025
N3	C9	1.459160
N3	C4	1.472049
N3	C10	1.342315
C4	C6	1.522728
C4	H19	1.089549
C4	C5	1.542186
C5	H20	1.096239
C5	C8	1.526069
C5	C7	1.526492
C6	H22	1.089700
C6	H21	1.091344
C6	H23	1.088951
C7	H26	1.089604
C7	H25	1.090674
C7	H24	1.092743
C8	H28	1.092359
C8	H29	1.090865
C8	H27	1.091087
C9	H31	1.091725
C9	H30	1.088866
C9	C11	1.519507
C11	H32	1.089486
C11	H33	1.090267
C11	H34	1.089898
C12	H36	1.088335
C12	H35	1.090564
C12	C13	1.499164
C13	C15	1.393864
C13	C14	1.393221
C14	H37	1.081482
C14	C16	1.388856
C15	H38	1.083769
C15	C17	1.386904
C16	H39	1.082299
C16	C18	1.387857
C17	H40	1.082236
C17	C18	1.389039
C18	H41	1.082176

Solvation input


CPCM Dielectric	-0.02399890Eh
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	-1113.72697555	Eh
Nuclear Repulsion	1516.09373733	Eh
Electronic Energy	-2629.82071287	Eh
One Electron Energy	-4532.91278285	Eh
Two Electron Energy	1903.09206998	Eh
Potential Energy	-2223.38098032	Eh
Kinetic Energy	1109.65400478	Eh
Virial Ratio	2.00367049
Dispersion correction	-0.020711044	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.32480	-19.47708	0.84772
y	-8.22879	8.35181	0.12302
z	-5.71130	4.29552	-1.41578
μ [Debye]			4.20604

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1113.72697555	Eh
Final Single Point Energy	-1113.74768659
CPCM Dielectric	-0.0239989	Eh
Nuclear Repulsion	1516.09373733	Eh
Dispersion correction	-0.020711044	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License