prosulfocarb_CONF265_water

Title:	prosulfocarb_CONF265_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365899
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H21NOS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

38
prosulfocarb_CONF265_water
S	-0.396639	-1.864342	-0.932432
O	-0.733738	-1.335618	1.624448
N	-2.071023	-0.146849	0.240566
C	-2.578883	0.097057	-1.102618
C	-2.564832	0.699447	1.329099
C	-1.859015	1.197120	-1.866609
C	-1.508849	1.498953	2.090754
C	-1.120293	-1.049965	0.503244
C	-2.403197	1.318890	-3.280640
C	-0.514987	2.248806	1.218495
C	1.253280	-2.197961	-0.240709
C	2.003102	-0.933826	0.059090
C	2.344167	-0.056243	-0.969626
C	2.349116	-0.602231	1.364945
C	3.016887	1.124454	-0.697885
C	3.021697	0.582568	1.640009
C	3.356078	1.449523	0.610792
H	-3.637756	0.342936	-1.004545
H	-2.560991	-0.832042	-1.676014
H	-3.143010	0.097364	2.034400
H	-3.268518	1.392204	0.869299
H	-1.976598	2.145954	-1.339098
H	-0.788397	0.980283	-1.892880
H	-2.058787	2.212864	2.709067
H	-0.971486	0.856658	2.786789
H	-3.471273	1.543582	-3.279226
H	-1.901167	2.114984	-3.830015
H	-2.261691	0.392519	-3.839846
H	-1.013620	2.961405	0.560303
H	0.186244	2.808500	1.837984
H	0.074226	1.576538	0.592099
H	1.172298	-2.842606	0.632347
H	1.749853	-2.773638	-1.023516
H	2.075848	-0.298731	-1.991233
H	2.095863	-1.275408	2.174437
H	3.276750	1.793030	-1.508328
H	3.281231	0.826327	2.662262
H	3.877729	2.373334	0.824170

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	C11	1.819894
S1	C8	1.802235
O2	C8	1.219886
N3	C8	1.337350
N3	C5	1.464571
N3	C4	1.456556
C4	H19	1.091938
C4	H18	1.091461
C4	C6	1.520536
C5	H20	1.092814
C5	C7	1.527884
C5	H21	1.089267
C6	H23	1.092672
C6	H22	1.091961
C6	C9	1.520015
C7	H24	1.092891
C7	H25	1.088929
C7	C10	1.520157
C9	H27	1.089776
C9	H26	1.091455
C9	H28	1.091283
C10	H30	1.090298
C10	H31	1.091553
C10	H29	1.090710
C11	C12	1.500050
C11	H32	1.088279
C11	H33	1.091227
C12	C14	1.391021
C12	C13	1.394537
C13	H34	1.083733
C13	C15	1.385800
C14	C16	1.389883
C14	H35	1.082858
C15	H36	1.082285
C15	C17	1.390452
C16	H37	1.082487
C16	C17	1.386618
C17	H38	1.082163

Solvation input


CPCM Dielectric	-0.02500450Eh
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	-1074.40755747	Eh
Nuclear Repulsion	1416.18105029	Eh
Electronic Energy	-2490.58860776	Eh
One Electron Energy	-4281.34566001	Eh
Two Electron Energy	1790.75705225	Eh
Potential Energy	-2144.97831477	Eh
Kinetic Energy	1070.57075730	Eh
Virial Ratio	2.00358388
Dispersion correction	-0.020788203	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.29262	7.63241	-0.66020
y	15.57959	-14.36963	1.20997
z	-3.70563	2.64105	-1.06458
μ [Debye]			4.42682

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1074.40755747	Eh
Final Single Point Energy	-1074.42834567
CPCM Dielectric	-0.0250045	Eh
Nuclear Repulsion	1416.18105029	Eh
Dispersion correction	-0.020788203	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License