prosulfocarb_CONF225_octanol

Title:	prosulfocarb_CONF225_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366005
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_CONF225_octanol
S	-0.314445	-1.556920	1.397140
O	-0.274964	1.042018	1.761984
N	-2.067930	0.302734	0.594812
C	-2.620435	1.653125	0.498449
C	-2.859306	-0.784453	0.035191
C	-2.206835	2.452993	-0.734558
C	-2.823543	-0.889119	-1.484782
C	-0.908384	0.136007	1.253865
C	-0.719873	2.732953	-0.883709
C	-1.434844	-1.087425	-2.069137
C	1.441612	-1.226452	1.736264
C	2.161325	-0.683066	0.537735
C	2.666049	0.612718	0.534334
C	2.324393	-1.469534	-0.602314
C	3.314375	1.116716	-0.587065
C	2.968826	-0.968352	-1.721782
C	3.463844	0.330432	-1.719128
H	-2.358560	2.205652	1.401185
H	-3.707249	1.551501	0.503189
H	-3.891032	-0.641224	0.364807
H	-2.546311	-1.733184	0.470454
H	-2.575857	1.961118	-1.636880
H	-2.744988	3.403628	-0.674392
H	-3.460847	-1.735121	-1.755990
H	-3.295701	-0.010028	-1.928204
H	-0.320244	3.280592	-0.029687
H	-0.134900	1.819327	-0.999101
H	-0.540966	3.339227	-1.773148
H	-1.478013	-1.131723	-3.158303
H	-0.759620	-0.272244	-1.804833
H	-0.982958	-2.015775	-1.718902
H	1.536196	-0.574680	2.602995
H	1.837651	-2.203363	2.021755
H	2.555419	1.234481	1.413518
H	1.938275	-2.482064	-0.615625
H	3.698820	2.128457	-0.574269
H	3.086973	-1.592381	-2.598453
H	3.963601	0.724206	-2.594955

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	1.818777
S1	C8	1.799804
O2	C8	1.216660
N3	C4	1.462226
N3	C8	1.344134
N3	C5	1.456512
C4	H18	1.090320
C4	H19	1.091565
C4	C6	1.526814
C5	C7	1.523992
C5	H20	1.092529
C5	H21	1.089729
C6	C9	1.520421
C6	H23	1.094045
C6	H22	1.091926
C7	H25	1.091951
C7	C10	1.519632
C7	H24	1.093357
C9	H28	1.091182
C9	H26	1.090397
C9	H27	1.090973
C10	H31	1.090275
C10	H30	1.091011
C10	H29	1.090921
C11	C12	1.499909
C11	H32	1.088566
C11	H33	1.092111
C12	C14	1.394573
C12	C13	1.390616
C13	H34	1.082494
C13	C15	1.389920
C14	C16	1.385527
C14	H35	1.083735
C15	C17	1.386416
C15	H36	1.082396
C16	C17	1.389924
C16	H37	1.082554
C17	H38	1.082538

Solvation input


CPCM Dielectric	-0.01995343Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1074.41863483	Eh
Nuclear Repulsion	1412.08440115	Eh
Electronic Energy	-2486.50303598	Eh
One Electron Energy	-4273.15137014	Eh
Two Electron Energy	1786.64833416	Eh
Potential Energy	-2144.97461232	Eh
Kinetic Energy	1070.55597748	Eh
Virial Ratio	2.00360809
Dispersion correction	-0.020719695	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.83549	8.73385	-1.10163
y	6.75627	-7.23241	-0.47614
z	-12.72470	11.73949	-0.98521
μ [Debye]			3.94670

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1074.41863483	Eh
Final Single Point Energy	-1074.43935453
CPCM Dielectric	-0.01995343	Eh
Nuclear Repulsion	1412.08440115	Eh
Dispersion correction	-0.020719695	Eh

Report data

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