prosulfocarb_CONF23_water

Title:	prosulfocarb_CONF23_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365910
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_CONF23_water
S	-0.141412	-0.489353	1.513976
O	-0.224096	1.914348	0.437476
N	-1.982298	0.585349	-0.081982
C	-2.689422	1.667407	-0.763932
C	-2.627995	-0.720686	-0.128866
C	-3.777919	2.306660	0.088879
C	-2.397466	-1.466182	-1.437472
C	-0.807117	0.842998	0.509186
C	-3.274537	2.967119	1.363100
C	-0.947235	-1.822142	-1.722642
C	1.593764	0.038205	1.670991
C	2.432236	-0.451151	0.529042
C	2.608477	0.315245	-0.621156
C	3.028344	-1.708707	0.594595
C	3.361198	-0.168855	-1.682854
C	3.781840	-2.193250	-0.464918
C	3.949226	-1.424544	-1.609329
H	-3.133166	1.253839	-1.670713
H	-1.972205	2.418726	-1.088274
H	-3.697817	-0.562519	0.017138
H	-2.311122	-1.335071	0.713451
H	-4.278781	3.049092	-0.537279
H	-4.537329	1.559480	0.335289
H	-2.996840	-2.378680	-1.391047
H	-2.805568	-0.882783	-2.267021
H	-2.535596	3.741095	1.151281
H	-4.097774	3.438725	1.900475
H	-2.819928	2.247233	2.045102
H	-0.867111	-2.358899	-2.668551
H	-0.311506	-0.938434	-1.800257
H	-0.528803	-2.459592	-0.943768
H	1.627863	1.120450	1.781667
H	1.929477	-0.397014	2.612337
H	2.159125	1.297435	-0.690347
H	2.901158	-2.313913	1.484514
H	3.489697	0.439099	-2.569095
H	4.242451	-3.170176	-0.394895
H	4.538501	-1.799409	-2.436074

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	C8	1.796643
S1	C11	1.820386
O2	C8	1.221821
N3	C8	1.340490
N3	C5	1.457687
N3	C4	1.461482
C4	H18	1.090962
C4	H19	1.088154
C4	C6	1.523403
C5	H21	1.089668
C5	H20	1.091262
C5	C7	1.523600
C6	H23	1.093480
C6	H22	1.092768
C6	C9	1.520933
C7	H24	1.092729
C7	C10	1.520263
C7	H25	1.093185
C9	H28	1.090886
C9	H27	1.090368
C9	H26	1.090844
C10	H29	1.090537
C10	H30	1.091382
C10	H31	1.089987
C11	C12	1.498850
C11	H32	1.088424
C11	H33	1.090069
C12	C13	1.393334
C12	C14	1.393230
C13	C15	1.388576
C13	H34	1.082313
C14	C16	1.387482
C14	H35	1.083700
C15	H36	1.082378
C15	C17	1.388502
C16	H37	1.082335
C16	C17	1.388742
C17	H38	1.082255

Solvation input


CPCM Dielectric	-0.02423711Eh
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	-1074.40981563	Eh
Nuclear Repulsion	1374.10843476	Eh
Electronic Energy	-2448.51825040	Eh
One Electron Energy	-4197.12810055	Eh
Two Electron Energy	1748.60985015	Eh
Potential Energy	-2144.96515526	Eh
Kinetic Energy	1070.55533962	Eh
Virial Ratio	2.00360045
Dispersion correction	-0.018544111	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.93417	13.74279	-1.19137
y	1.63511	-2.73594	-1.10082
z	-6.35306	5.80636	-0.54669
μ [Debye]			4.35090

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1074.40981563	Eh
Final Single Point Energy	-1074.42835974
CPCM Dielectric	-0.02423711	Eh
Nuclear Repulsion	1374.10843476	Eh
Dispersion correction	-0.018544111	Eh

Report data

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