prosulfocarb_CONF1_water

Title:	prosulfocarb_CONF1_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365965
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_CONF1_water
S	-0.174036	-1.446867	0.494652
O	-0.444135	0.849683	1.771506
N	-2.029316	0.422584	0.208591
C	-2.727097	1.682019	0.452369
C	-2.613207	-0.458327	-0.792493
C	-2.371059	2.767050	-0.555617
C	-3.583196	-1.479966	-0.214905
C	-0.921324	0.133071	0.904181
C	-0.910790	3.191463	-0.536450
C	-4.171136	-2.358415	-1.306790
C	1.433321	-1.291404	1.334405
C	2.473537	-0.645137	0.470196
C	3.278431	-1.430983	-0.351513
C	2.648531	0.737428	0.455381
C	4.237164	-0.852153	-1.171255
C	3.605083	1.318025	-0.365973
C	4.402005	0.526460	-1.182456
H	-2.517525	2.020637	1.465537
H	-3.798340	1.476333	0.409548
H	-1.822506	-0.955275	-1.358839
H	-3.134140	0.172185	-1.515247
H	-2.646513	2.435689	-1.560768
H	-3.006712	3.629132	-0.338470
H	-3.070359	-2.099291	0.525202
H	-4.383215	-0.956543	0.315151
H	-0.238937	2.371533	-0.795633
H	-0.736274	3.987259	-1.261334
H	-0.615185	3.570270	0.442899
H	-4.875029	-3.081370	-0.894881
H	-4.706003	-1.764394	-2.049927
H	-3.392504	-2.917143	-1.828886
H	1.288477	-0.766298	2.276867
H	1.715534	-2.316865	1.573971
H	3.155906	-2.507805	-0.345912
H	2.040381	1.366750	1.091532
H	4.857526	-1.478773	-1.799016
H	3.730153	2.393151	-0.364376
H	5.149819	0.980696	-1.819374

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	1.820151
S1	C8	1.795093
O2	C8	1.222086
N3	C8	1.339892
N3	C4	1.460309
N3	C5	1.455714
C4	H18	1.088619
C4	H19	1.091651
C4	C6	1.523185
C5	C7	1.522574
C5	H20	1.092206
C5	H21	1.091462
C6	H23	1.092883
C6	C9	1.520815
C6	H22	1.093619
C7	H24	1.092851
C7	H25	1.093143
C7	C10	1.519723
C9	H27	1.090506
C9	H28	1.090872
C9	H26	1.091260
C10	H29	1.089862
C10	H31	1.091343
C10	H30	1.091419
C11	C12	1.498855
C11	H33	1.090232
C11	H32	1.088554
C12	C13	1.393059
C12	C14	1.393674
C13	C15	1.387873
C13	H34	1.083785
C14	H35	1.081934
C14	C16	1.388059
C15	C17	1.388478
C15	H36	1.082398
C16	C17	1.388634
C16	H37	1.082377
C17	H38	1.082229

Solvation input


CPCM Dielectric	-0.02410187Eh
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	-1074.41220393	Eh
Nuclear Repulsion	1352.93623096	Eh
Electronic Energy	-2427.34843489	Eh
One Electron Energy	-4154.69154926	Eh
Two Electron Energy	1727.34311437	Eh
Potential Energy	-2144.96907746	Eh
Kinetic Energy	1070.55687353	Eh
Virial Ratio	2.00360124
Dispersion correction	-0.017134098	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.90135	14.83363	-1.06772
y	5.20863	-5.52634	-0.31772
z	-7.71587	6.50643	-1.20945
μ [Debye]			4.17948

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1074.41220393	Eh
Final Single Point Energy	-1074.42933803
CPCM Dielectric	-0.02410187	Eh
Nuclear Repulsion	1352.93623096	Eh
Dispersion correction	-0.017134098	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License