prosulfocarb_CONF2_octanol

Title:	prosulfocarb_CONF2_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366012
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_CONF2_octanol
S	-0.146748	-1.512616	-0.007475
O	-0.390897	0.321691	-1.889231
N	-2.019434	0.343544	-0.314383
C	-2.725534	1.452147	-0.948649
C	-2.633790	-0.218418	0.877512
C	-2.430784	2.799493	-0.299884
C	-3.601148	-1.357050	0.580812
C	-0.889133	-0.121414	-0.869721
C	-0.970686	3.219922	-0.353857
C	-4.250232	-1.882888	1.850392
C	1.459449	-1.623582	-0.857550
C	2.509391	-0.754057	-0.233434
C	2.675653	0.573945	-0.622397
C	3.334211	-1.266178	0.765526
C	3.641155	1.369187	-0.021706
C	4.302690	-0.473115	1.364626
C	4.457359	0.850006	0.974226
H	-3.795492	1.240978	-0.886548
H	-2.474506	1.477590	-2.007956
H	-3.163949	0.591708	1.382312
H	-1.862339	-0.541586	1.580017
H	-3.048031	3.544297	-0.809200
H	-2.772008	2.788037	0.739385
H	-4.371040	-1.005227	-0.111494
H	-3.071283	-2.166617	0.072615
H	-0.325782	2.527984	0.190206
H	-0.605428	3.281635	-1.380045
H	-0.838094	4.202910	0.100505
H	-4.816447	-1.103201	2.363613
H	-4.940346	-2.698063	1.631008
H	-3.504797	-2.264427	2.550757
H	1.735595	-2.676306	-0.782136
H	1.310395	-1.403156	-1.913520
H	2.052019	0.990003	-1.402481
H	3.220150	-2.298440	1.076077
H	3.758345	2.398236	-0.337215
H	4.937143	-0.890005	2.136489
H	5.211480	1.471551	1.439886

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	1.820662
S1	C8	1.797233
O2	C8	1.218188
N3	C8	1.342448
N3	C4	1.459408
N3	C5	1.453908
C4	H19	1.088942
C4	H18	1.092364
C4	C6	1.524177
C5	H21	1.092285
C5	C7	1.523252
C5	H20	1.091877
C6	C9	1.520381
C6	H23	1.093913
C6	H22	1.093220
C7	H25	1.092895
C7	H24	1.093527
C7	C10	1.519753
C9	H28	1.091005
C9	H27	1.091001
C9	H26	1.091185
C10	H31	1.091676
C10	H29	1.091745
C10	H30	1.090366
C11	H32	1.090950
C11	H33	1.088980
C11	C12	1.499324
C12	C14	1.393024
C12	C13	1.393745
C13	C15	1.387600
C13	H34	1.081922
C14	C16	1.387740
C14	H35	1.083982
C15	C17	1.388387
C15	H36	1.082692
C16	H37	1.082636
C16	C17	1.388158
C17	H38	1.082523

Solvation input


CPCM Dielectric	-0.01927841Eh
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	-1074.42321371	Eh
Nuclear Repulsion	1350.67237327	Eh
Electronic Energy	-2425.09558698	Eh
One Electron Energy	-4150.04250215	Eh
Two Electron Energy	1724.94691517	Eh
Potential Energy	-2144.97247721	Eh
Kinetic Energy	1070.54926350	Eh
Virial Ratio	2.00361866
Dispersion correction	-0.017042058	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.44835	15.38807	-1.06028
y	7.06948	-7.04107	0.02841
z	5.46586	-4.40705	1.05881
μ [Debye]			3.80939

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1074.42321371	Eh
Final Single Point Energy	-1074.44025577
CPCM Dielectric	-0.01927841	Eh
Nuclear Repulsion	1350.67237327	Eh
Dispersion correction	-0.017042058	Eh

Report data

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