prosulfocarb_CONF115_water

Title:	prosulfocarb_CONF115_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365956
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_CONF115_water
S	-0.036804	-1.306255	-0.324694
O	-0.317645	1.000134	-1.600172
N	-1.994403	0.464839	-0.178600
C	-2.769211	1.645093	-0.547186
C	-2.568556	-0.404809	0.837271
C	-2.429953	2.873427	0.285082
C	-3.473623	-1.493307	0.278506
C	-0.818293	0.244013	-0.780971
C	-3.298085	4.061059	-0.100075
C	-4.054877	-2.345723	1.394581
C	1.525602	-1.221329	-1.252595
C	2.679976	-0.776342	-0.407005
C	2.876553	0.570531	-0.106946
C	3.574490	-1.714723	0.099919
C	3.947297	0.967436	0.679936
C	4.646542	-1.319327	0.889402
C	4.836660	0.023850	1.180510
H	-3.823187	1.390145	-0.419850
H	-2.631934	1.854327	-1.608230
H	-3.134803	0.230814	1.521365
H	-1.773801	-0.842894	1.444940
H	-2.567512	2.641237	1.344700
H	-1.374926	3.124449	0.152136
H	-4.279040	-1.032777	-0.299620
H	-2.909008	-2.120736	-0.415391
H	-3.068060	4.932755	0.512467
H	-3.146536	4.343342	-1.143404
H	-4.358433	3.837490	0.030300
H	-4.710822	-3.121097	0.999365
H	-3.267525	-2.839959	1.966394
H	-4.639537	-1.742863	2.091643
H	1.689985	-2.231745	-1.626411
H	1.373936	-0.575427	-2.116121
H	2.191592	1.314850	-0.493539
H	3.432015	-2.764872	-0.126619
H	4.090668	2.017330	0.900627
H	5.333378	-2.062149	1.274054
H	5.673396	0.335316	1.792069

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	1.819155
S1	C8	1.795061
O2	C8	1.222071
N3	C4	1.459172
N3	C5	1.455312
N3	C8	1.339720
C4	H19	1.090155
C4	H18	1.091823
C4	C6	1.522028
C5	H21	1.092161
C5	C7	1.521904
C5	H20	1.092079
C6	C9	1.520680
C6	H22	1.093446
C6	H23	1.092597
C7	H25	1.092680
C7	H24	1.093167
C7	C10	1.519899
C9	H26	1.089942
C9	H28	1.091475
C9	H27	1.091415
C10	H29	1.089800
C10	H30	1.091404
C10	H31	1.091404
C11	H32	1.089817
C11	H33	1.088976
C11	C12	1.498538
C12	C14	1.392008
C12	C13	1.393824
C13	H34	1.082883
C13	C15	1.386798
C14	C16	1.388855
C14	H35	1.083712
C15	C17	1.389926
C15	H36	1.082376
C16	C17	1.387448
C16	H37	1.082352
C17	H38	1.082193

Solvation input


CPCM Dielectric	-0.02425529Eh
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	-1074.41295178	Eh
Nuclear Repulsion	1318.66532978	Eh
Electronic Energy	-2393.07828155	Eh
One Electron Energy	-4085.94793552	Eh
Two Electron Energy	1692.86965396	Eh
Potential Energy	-2144.96571106	Eh
Kinetic Energy	1070.55275929	Eh
Virial Ratio	2.00360579
Dispersion correction	-0.015496908	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.55086	19.40653	-1.14433
y	6.27402	-6.73503	-0.46101
z	5.66308	-4.64342	1.01967
μ [Debye]			4.06825

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1074.41295178	Eh
Final Single Point Energy	-1074.42844868
CPCM Dielectric	-0.02425529	Eh
Nuclear Repulsion	1318.66532978	Eh
Dispersion correction	-0.015496908	Eh

Report data

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