prosulfocarb_CONF132_water

Title:	prosulfocarb_CONF132_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365948
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_CONF132_water
S	-0.150014	-1.467200	1.234781
O	-0.368536	1.124387	1.673549
N	-2.153989	0.194565	0.653380
C	-2.813862	1.496785	0.573196
C	-2.832337	-0.932964	0.028454
C	-2.273378	2.424152	-0.510078
C	-2.845831	-0.891162	-1.493456
C	-0.926652	0.150572	1.190818
C	-3.009575	3.754851	-0.499136
C	-1.466664	-0.916226	-2.130646
C	1.550320	-1.018039	1.705467
C	2.409771	-0.702245	0.518347
C	3.119202	-1.720676	-0.114390
C	2.506358	0.593744	0.015349
C	3.905003	-1.453963	-1.226709
C	3.289242	0.861636	-1.099260
C	3.989346	-0.160932	-1.725609
H	-2.754309	1.988536	1.546188
H	-3.872028	1.301996	0.393204
H	-3.857765	-0.943822	0.402605
H	-2.387797	-1.868176	0.368288
H	-1.206103	2.595485	-0.360869
H	-2.380389	1.952734	-1.488875
H	-3.423341	-1.756700	-1.827365
H	-3.401501	-0.013396	-1.832588
H	-2.898710	4.262553	0.460744
H	-2.625213	4.422815	-1.269960
H	-4.077538	3.622512	-0.681274
H	-0.920792	-1.821942	-1.864676
H	-1.545509	-0.884744	-3.217711
H	-0.857667	-0.063689	-1.825167
H	1.515745	-0.202029	2.424579
H	1.926934	-1.897372	2.228562
H	3.058896	-2.731696	0.271212
H	1.970341	1.401519	0.495675
H	4.456385	-2.256020	-1.700242
H	3.353654	1.873625	-1.477772
H	4.603038	0.049990	-2.591628

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	1.795073
S1	C11	1.820557
O2	C8	1.221818
N3	C8	1.340571
N3	C5	1.456712
N3	C4	1.462067
C4	H19	1.090896
C4	H18	1.091824
C4	C6	1.524997
C5	C7	1.522544
C5	H21	1.089828
C5	H20	1.091609
C6	C9	1.520811
C6	H23	1.091664
C6	H22	1.091189
C7	H25	1.092819
C7	H24	1.092780
C7	C10	1.519454
C9	H26	1.091523
C9	H27	1.089991
C9	H28	1.091436
C10	H30	1.090375
C10	H29	1.090430
C10	H31	1.091336
C11	H32	1.088205
C11	H33	1.090272
C11	C12	1.499212
C12	C13	1.393144
C12	C14	1.393529
C13	H34	1.083738
C13	C15	1.387758
C14	C16	1.388174
C14	H35	1.081909
C15	H36	1.082382
C15	C17	1.388504
C16	C17	1.388562
C16	H37	1.082378
C17	H38	1.082171

Solvation input


CPCM Dielectric	-0.02371845Eh
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	-1074.41128130	Eh
Nuclear Repulsion	1367.91633116	Eh
Electronic Energy	-2442.32761246	Eh
One Electron Energy	-4184.65444442	Eh
Two Electron Energy	1742.32683196	Eh
Potential Energy	-2144.96861402	Eh
Kinetic Energy	1070.55733272	Eh
Virial Ratio	2.00359995
Dispersion correction	-0.018015742	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.30616	13.19027	-1.11589
y	8.48514	-9.16407	-0.67893
z	-11.35842	10.36651	-0.99192
μ [Debye]			4.16890

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1074.4112813	Eh
Final Single Point Energy	-1074.42929704
CPCM Dielectric	-0.02371845	Eh
Nuclear Repulsion	1367.91633116	Eh
Dispersion correction	-0.018015742	Eh

Report data

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