prosulfocarb_CONF316_octanol

Title:	prosulfocarb_CONF316_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365991
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_CONF316_octanol
S	0.311554	-0.179560	-0.336495
O	-0.572851	2.227394	0.243530
N	-2.157509	0.802220	-0.522950
C	-3.193303	1.819701	-0.371853
C	-2.547105	-0.539255	-0.928280
C	-3.738651	1.967546	1.044004
C	-2.920985	-1.467035	0.222009
C	-0.904234	1.126437	-0.160224
C	-4.737003	3.111245	1.130679
C	-3.258727	-2.861151	-0.280179
C	1.807511	0.713939	0.198663
C	2.958264	-0.243069	0.101870
C	3.677863	-0.364077	-1.083978
C	3.312052	-1.036360	1.189891
C	4.741362	-1.250338	-1.176308
C	4.375595	-1.923096	1.099896
C	5.093868	-2.031094	-0.083344
H	-4.004060	1.555225	-1.052742
H	-2.800638	2.777456	-0.718259
H	-1.748432	-0.986605	-1.526132
H	-3.393124	-0.439193	-1.610455
H	-4.218661	1.036769	1.353874
H	-2.916747	2.143508	1.741400
H	-2.095134	-1.517695	0.935954
H	-3.776560	-1.054364	0.761113
H	-5.150482	3.198473	2.135954
H	-4.269705	4.066741	0.884573
H	-5.574126	2.967047	0.444560
H	-2.406000	-3.323417	-0.781278
H	-3.550553	-3.515417	0.541749
H	-4.086945	-2.839927	-0.991377
H	1.960773	1.577648	-0.446608
H	1.672520	1.062052	1.221805
H	3.407978	0.245672	-1.938390
H	2.756295	-0.953215	2.116589
H	5.297196	-1.328999	-2.101872
H	4.645427	-2.528505	1.955825
H	5.925842	-2.720067	-0.153388

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	1.792998
S1	C11	1.822806
O2	C8	1.218580
N3	C5	1.454521
N3	C4	1.459783
N3	C8	1.344390
C4	H19	1.091548
C4	H18	1.091276
C4	C6	1.524439
C5	H21	1.091386
C5	C7	1.524378
C5	H20	1.093356
C6	H22	1.092142
C6	H23	1.092177
C6	C9	1.520614
C7	H24	1.092847
C7	C10	1.519810
C7	H25	1.092217
C9	H27	1.091745
C9	H26	1.090482
C9	H28	1.091937
C10	H30	1.090317
C10	H31	1.091878
C10	H29	1.091757
C11	C12	1.499822
C11	H33	1.089139
C11	H32	1.088971
C12	C13	1.392372
C12	C14	1.392216
C13	H34	1.083813
C13	C15	1.387449
C14	C16	1.387632
C14	H35	1.083766
C15	C17	1.388672
C15	H36	1.082501
C16	C17	1.388394
C16	H37	1.082564
C17	H38	1.082484

Solvation input


CPCM Dielectric	-0.02062150Eh
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	-1074.42340529	Eh
Nuclear Repulsion	1304.68062666	Eh
Electronic Energy	-2379.10403196	Eh
One Electron Energy	-4057.75531280	Eh
Two Electron Energy	1678.65128084	Eh
Potential Energy	-2144.96905642	Eh
Kinetic Energy	1070.54565113	Eh
Virial Ratio	2.00362222
Dispersion correction	-0.015235735	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.01772	22.07758	-0.94014
y	-0.87325	-0.13546	-1.00871
z	2.65718	-2.97947	-0.32229
μ [Debye]			3.59935

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1074.42340529	Eh
Final Single Point Energy	-1074.43864103
CPCM Dielectric	-0.0206215	Eh
Nuclear Repulsion	1304.68062666	Eh
Dispersion correction	-0.015235735	Eh

Report data

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