prosulfocarb_CONF75_water

Title:	prosulfocarb_CONF75_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365868
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_CONF75_water
S	-0.096836	-1.471003	0.130169
O	-0.555106	0.629502	1.664706
N	-2.090867	0.271499	0.035002
C	-2.831632	1.488239	0.362693
C	-2.579996	-0.516711	-1.090379
C	-2.471720	2.667479	-0.532306
C	-3.379584	-1.754433	-0.701701
C	-0.970036	-0.015174	0.712913
C	-1.023871	3.122362	-0.437802
C	-4.635412	-1.462175	0.103384
C	1.429186	-1.385053	1.116922
C	2.539779	-0.662939	0.414952
C	3.531614	-1.386296	-0.241643
C	2.603106	0.729880	0.396629
C	4.567776	-0.737604	-0.900425
C	3.636522	1.379320	-0.262493
C	4.622865	0.648768	-0.913466
H	-2.666999	1.738758	1.409055
H	-3.894033	1.265560	0.260034
H	-1.746683	-0.794399	-1.739766
H	-3.207482	0.143545	-1.690856
H	-2.713990	2.423143	-1.570438
H	-3.133307	3.492032	-0.255119
H	-3.651970	-2.257680	-1.632826
H	-2.744588	-2.454646	-0.154463
H	-0.855608	3.989693	-1.077311
H	-0.757250	3.409384	0.580128
H	-0.326386	2.348485	-0.762164
H	-5.301996	-0.780010	-0.427099
H	-5.190113	-2.381391	0.293713
H	-4.407947	-1.018258	1.073242
H	1.189206	-0.938506	2.080450
H	1.703141	-2.424291	1.300019
H	3.496141	-2.469315	-0.232660
H	1.846436	1.313207	0.905035
H	5.332419	-1.317191	-1.401219
H	3.674259	2.461030	-0.264150
H	5.429862	1.157675	-1.424208

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	1.819289
S1	C8	1.794856
O2	C8	1.222164
N3	C8	1.340898
N3	C4	1.461701
N3	C5	1.458425
C4	H18	1.088456
C4	H19	1.090331
C4	C6	1.523538
C5	H20	1.092348
C5	C7	1.523932
C5	H21	1.090985
C6	H23	1.092894
C6	C9	1.520564
C6	H22	1.093669
C7	H24	1.092907
C7	H25	1.092240
C7	C10	1.520092
C9	H26	1.090664
C9	H28	1.091138
C9	H27	1.090711
C10	H29	1.091373
C10	H31	1.090609
C10	H30	1.090356
C11	H33	1.090225
C11	H32	1.088752
C11	C12	1.499209
C12	C13	1.392156
C12	C14	1.394378
C13	C15	1.388678
C13	H34	1.083637
C14	C16	1.387142
C14	H35	1.082265
C15	H36	1.082310
C15	C17	1.387527
C16	C17	1.389368
C16	H37	1.082369
C17	H38	1.082168

Solvation input


CPCM Dielectric	-0.02359693Eh
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	-1074.41026242	Eh
Nuclear Repulsion	1356.62503231	Eh
Electronic Energy	-2431.03529473	Eh
One Electron Energy	-4162.03985570	Eh
Two Electron Energy	1731.00456097	Eh
Potential Energy	-2144.96824630	Eh
Kinetic Energy	1070.55798388	Eh
Virial Ratio	2.00359838
Dispersion correction	-0.017588076	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.92761	15.91326	-1.01436
y	6.60471	-6.87190	-0.26719
z	-4.63913	3.38395	-1.25517
μ [Debye]			4.15782

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1074.41026242	Eh
Final Single Point Energy	-1074.42785049
CPCM Dielectric	-0.02359693	Eh
Nuclear Repulsion	1356.62503231	Eh
Dispersion correction	-0.017588076	Eh

Report data

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