prosulfocarb_CONF26_water

Title:	prosulfocarb_CONF26_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365900
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_CONF26_water
S	0.021338	0.265881	-1.628835
O	-0.172711	1.909826	0.417895
N	-1.951860	0.535837	0.142474
C	-2.720065	1.203336	1.191127
C	-2.585805	-0.629940	-0.460079
C	-3.765937	2.170865	0.649785
C	-2.450334	-1.897275	0.376760
C	-0.738185	1.006343	-0.178763
C	-3.196471	3.311955	-0.178860
C	-1.023360	-2.383747	0.573909
C	1.763331	0.726982	-1.366145
C	2.460934	-0.227637	-0.445123
C	2.996913	-1.411503	-0.948002
C	2.563958	0.027980	0.920140
C	3.616039	-2.323771	-0.106517
C	3.180198	-0.886443	1.764592
C	3.705350	-2.065784	1.255442
H	-2.038221	1.720845	1.862635
H	-3.211469	0.431857	1.785287
H	-2.198468	-0.800009	-1.464129
H	-3.642669	-0.394009	-0.593952
H	-4.506937	1.621386	0.062962
H	-4.303010	2.573514	1.512212
H	-2.926337	-1.745066	1.348829
H	-3.035591	-2.671049	-0.125671
H	-3.989839	3.991067	-0.491922
H	-2.468628	3.895566	0.386390
H	-2.706287	2.953712	-1.085211
H	-0.405588	-1.650038	1.094126
H	-1.012934	-3.295232	1.172128
H	-0.538971	-2.606314	-0.376889
H	2.203057	0.695904	-2.363124
H	1.813971	1.756667	-1.018225
H	2.929649	-1.619443	-2.009470
H	2.166689	0.947285	1.329948
H	4.031420	-3.235968	-0.514705
H	3.253257	-0.672866	2.823122
H	4.187509	-2.776464	1.913852

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	1.796627
S1	C11	1.821033
O2	C8	1.221492
N3	C8	1.340737
N3	C4	1.461289
N3	C5	1.457392
C4	H18	1.087957
C4	C6	1.524143
C4	H19	1.090726
C5	C7	1.524726
C5	H20	1.089527
C5	H21	1.091122
C6	H23	1.092865
C6	C9	1.520865
C6	H22	1.093330
C7	C10	1.520453
C7	H24	1.093007
C7	H25	1.092561
C9	H27	1.090809
C9	H28	1.090913
C9	H26	1.090245
C10	H30	1.090312
C10	H29	1.091145
C10	H31	1.090039
C11	C12	1.498742
C11	H33	1.088055
C11	H32	1.090088
C12	C14	1.392802
C12	C13	1.393449
C13	C15	1.386956
C13	H34	1.083733
C14	H35	1.082075
C14	C16	1.388892
C15	C17	1.389052
C15	H36	1.082249
C16	H37	1.082330
C16	C17	1.387755
C17	H38	1.082149

Solvation input


CPCM Dielectric	-0.02425710Eh
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	-1074.40976491	Eh
Nuclear Repulsion	1377.86576903	Eh
Electronic Energy	-2452.27553395	Eh
One Electron Energy	-4204.67675628	Eh
Two Electron Energy	1752.40122233	Eh
Potential Energy	-2144.96813928	Eh
Kinetic Energy	1070.55837436	Eh
Virial Ratio	2.00359755
Dispersion correction	-0.018741064	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.38153	14.17074	-1.21079
y	-1.20180	-0.00751	-1.20931
z	5.10601	-5.20191	-0.09590
μ [Debye]			4.35652

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1074.40976491	Eh
Final Single Point Energy	-1074.42850598
CPCM Dielectric	-0.0242571	Eh
Nuclear Repulsion	1377.86576903	Eh
Dispersion correction	-0.018741064	Eh

Report data

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