prosulfocarb_CONF208_water

Title:	prosulfocarb_CONF208_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365922
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_CONF208_water
S	-0.029329	-1.025855	-1.311085
O	-0.401869	1.585805	-1.145505
N	-2.210852	0.336864	-0.626905
C	-3.009830	1.538025	-0.393233
C	-2.837629	-0.942576	-0.324169
C	-2.741339	2.265175	0.918525
C	-3.032381	-1.201542	1.163624
C	-0.929082	0.494705	-0.988416
C	-3.634458	3.490780	1.036100
C	-1.742837	-1.205317	1.967647
C	1.621690	-0.388251	-1.730665
C	2.598168	-0.545009	-0.604782
C	3.583913	-1.524473	-0.667825
C	2.530963	0.271458	0.523144
C	4.487742	-1.689226	0.374361
C	3.432430	0.109230	1.563608
C	4.413506	-0.873714	1.493575
H	-4.055086	1.226652	-0.426876
H	-2.869734	2.225386	-1.230115
H	-2.259720	-1.754253	-0.765307
H	-3.804661	-0.963670	-0.830109
H	-2.924030	1.595886	1.761342
H	-1.693978	2.565804	0.977124
H	-3.730963	-0.469738	1.576657
H	-3.528069	-2.170996	1.254354
H	-3.457627	4.191957	0.218613
H	-4.690687	3.216174	1.012539
H	-3.454434	4.022717	1.970244
H	-1.948317	-1.378190	3.024444
H	-1.062717	-1.988395	1.630405
H	-1.212013	-0.254761	1.893384
H	1.945223	-0.955928	-2.603102
H	1.514199	0.651069	-2.038926
H	3.645775	-2.164370	-1.540096
H	1.770394	1.040458	0.587175
H	5.248446	-2.456483	0.309683
H	3.370983	0.751621	2.432420
H	5.116005	-1.000254	2.306916

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	1.796044
S1	C11	1.818915
O2	C8	1.221937
N3	C5	1.456525
N3	C4	1.461423
N3	C8	1.341096
C4	H18	1.091167
C4	H19	1.092000
C4	C6	1.523661
C5	C7	1.522669
C5	H20	1.089679
C5	H21	1.091591
C6	H23	1.091227
C6	H22	1.091634
C6	C9	1.521050
C7	H24	1.092772
C7	H25	1.092602
C7	C10	1.519668
C9	H28	1.089950
C9	H27	1.091597
C9	H26	1.091423
C10	H31	1.091259
C10	H29	1.090379
C10	H30	1.090645
C11	C12	1.498564
C11	H33	1.089388
C11	H32	1.089989
C12	C14	1.394042
C12	C13	1.391049
C13	H34	1.083583
C13	C15	1.389317
C14	H35	1.083479
C14	C16	1.386191
C15	H36	1.082376
C15	C17	1.386799
C16	H37	1.082255
C16	C17	1.390537
C17	H38	1.082146

Solvation input


CPCM Dielectric	-0.02379537Eh
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	-1074.41114684	Eh
Nuclear Repulsion	1349.95904844	Eh
Electronic Energy	-2424.37019528	Eh
One Electron Energy	-4148.59523634	Eh
Two Electron Energy	1724.22504106	Eh
Potential Energy	-2144.97047582	Eh
Kinetic Energy	1070.55932897	Eh
Virial Ratio	2.00359795
Dispersion correction	-0.017396212	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.01018	15.80342	-1.20676
y	5.55888	-6.48717	-0.92829
z	11.25715	-10.73593	0.52122
μ [Debye]			4.09037

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1074.41114684	Eh
Final Single Point Energy	-1074.42854306
CPCM Dielectric	-0.02379537	Eh
Nuclear Repulsion	1349.95904844	Eh
Dispersion correction	-0.017396212	Eh

Report data

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