prosulfocarb_CONF268_water

Title:	prosulfocarb_CONF268_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365897
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_CONF268_water
S	-0.458109	-2.042864	-0.531011
O	-0.608712	-1.007588	1.884934
N	-2.021247	-0.077584	0.385933
C	-2.626842	-0.083900	-0.939928
C	-2.410955	0.977103	1.325283
C	-1.959177	0.830366	-1.953955
C	-1.290291	1.908791	1.786659
C	-1.068647	-0.939806	0.756880
C	-2.619475	0.708404	-3.317632
C	-0.441705	2.498746	0.672627
C	1.242737	-2.253248	0.087080
C	1.992907	-0.954466	0.120395
C	2.250289	-0.254880	-1.058006
C	2.418820	-0.411883	1.328576
C	2.914840	0.961596	-1.026848
C	3.082713	0.808456	1.362434
C	3.329420	1.500402	0.185966
H	-3.673144	0.201789	-0.814723
H	-2.660884	-1.106647	-1.320681
H	-2.895187	0.533275	2.198762
H	-3.174883	1.563747	0.816289
H	-2.017316	1.863863	-1.608104
H	-0.897924	0.579987	-2.026010
H	-1.777574	2.715978	2.339438
H	-0.646236	1.403252	2.505339
H	-3.679243	0.965569	-3.271841
H	-2.151538	1.375782	-4.041160
H	-2.542677	-0.307770	-3.708347
H	0.318754	3.163969	1.082822
H	0.077246	1.727568	0.100731
H	-1.043141	3.081140	-0.027039
H	1.234316	-2.745067	1.058233
H	1.689647	-2.949293	-0.625226
H	1.921776	-0.663204	-2.006580
H	2.232216	-0.946445	2.251490
H	3.109665	1.491282	-1.950392
H	3.402627	1.218380	2.311739
H	3.843593	2.452286	0.211310

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	1.821860
S1	C8	1.802264
O2	C8	1.220099
N3	C4	1.457633
N3	C8	1.337339
N3	C5	1.465133
C4	C6	1.519839
C4	H18	1.091807
C4	H19	1.091853
C5	H21	1.089409
C5	C7	1.528659
C5	H20	1.092900
C6	H22	1.091379
C6	H23	1.092767
C6	C9	1.520027
C7	H25	1.089439
C7	H24	1.092959
C7	C10	1.519609
C9	H28	1.091405
C9	H27	1.089886
C9	H26	1.091485
C10	H29	1.090449
C10	H30	1.091371
C10	H31	1.091073
C11	C12	1.500233
C11	H32	1.088621
C11	H33	1.091598
C12	C14	1.391222
C12	C13	1.394380
C13	H34	1.083717
C13	C15	1.386511
C14	C16	1.389650
C14	H35	1.082750
C15	H36	1.082339
C15	C17	1.390362
C16	H37	1.082387
C16	C17	1.386986
C17	H38	1.082173

Solvation input


CPCM Dielectric	-0.02506921Eh
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	-1074.40726037	Eh
Nuclear Repulsion	1418.39817713	Eh
Electronic Energy	-2492.80543750	Eh
One Electron Energy	-4285.78077368	Eh
Two Electron Energy	1792.97533618	Eh
Potential Energy	-2144.96875225	Eh
Kinetic Energy	1070.56149188	Eh
Virial Ratio	2.00359229
Dispersion correction	-0.020955654	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.42207	7.71503	-0.70704
y	14.96007	-13.95414	1.00593
z	-6.38150	5.14337	-1.23813
μ [Debye]			4.43525

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1074.40726037	Eh
Final Single Point Energy	-1074.42821602
CPCM Dielectric	-0.02506921	Eh
Nuclear Repulsion	1418.39817713	Eh
Dispersion correction	-0.020955654	Eh

Report data

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