prosulfocarb_CONF106_octanol

Title:	prosulfocarb_CONF106_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366045
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_CONF106_octanol
S	-0.182904	-1.844718	0.176563
O	-0.314519	0.302617	1.682465
N	-1.871188	0.213994	0.036303
C	-2.347013	1.564085	0.325350
C	-2.479582	-0.483259	-1.088774
C	-1.739401	2.615184	-0.598465
C	-3.479385	-1.562995	-0.691071
C	-0.827698	-0.262871	0.734747
C	-0.221359	2.707762	-0.554199
C	-4.633228	-1.054488	0.158103
C	1.464656	-1.770128	0.946091
C	2.337812	-0.702674	0.354867
C	2.753249	0.381982	1.120486
C	2.739462	-0.775306	-0.978182
C	3.543809	1.380073	0.564664
C	3.531366	0.217449	-1.534056
C	3.931760	1.303301	-0.764552
H	-2.134759	1.802559	1.366175
H	-3.432559	1.569487	0.218600
H	-1.702489	-0.905633	-1.730158
H	-2.985849	0.270237	-1.694151
H	-2.062652	2.426433	-1.626536
H	-2.176195	3.578188	-0.320224
H	-3.865924	-1.998879	-1.616263
H	-2.968111	-2.374779	-0.167001
H	0.145474	2.929514	0.448765
H	0.255096	1.785220	-0.890320
H	0.129652	3.502388	-1.214546
H	-5.184082	-0.258085	-0.346421
H	-5.340463	-1.857626	0.368823
H	-4.291127	-0.667415	1.119108
H	1.362212	-1.662058	2.024579
H	1.879468	-2.763273	0.760085
H	2.456536	0.451174	2.159223
H	2.425343	-1.613478	-1.589429
H	3.853015	2.220235	1.173435
H	3.836649	0.145039	-2.570247
H	4.544906	2.082150	-1.199588

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	1.819943
S1	C8	1.797100
O2	C8	1.217086
N3	C4	1.460378
N3	C8	1.343166
N3	C5	1.456744
C4	H18	1.088686
C4	H19	1.090796
C4	C6	1.525594
C5	H20	1.092541
C5	C7	1.524337
C5	H21	1.091120
C6	C9	1.521506
C6	H22	1.094097
C6	H23	1.093428
C7	H25	1.093181
C7	H24	1.093338
C7	C10	1.520207
C9	H26	1.090723
C9	H28	1.091191
C9	H27	1.091362
C10	H29	1.091898
C10	H31	1.091050
C10	H30	1.090695
C11	H33	1.092247
C11	H32	1.088720
C11	C12	1.500468
C12	C13	1.391129
C12	C14	1.394137
C13	C15	1.389284
C13	H34	1.082497
C14	C16	1.386243
C14	H35	1.083894
C15	H36	1.082628
C15	C17	1.386800
C16	H37	1.082651
C16	C17	1.389794
C17	H38	1.082502

Solvation input


CPCM Dielectric	-0.02006563Eh
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	-1074.42046334	Eh
Nuclear Repulsion	1390.64948727	Eh
Electronic Energy	-2465.06995060	Eh
One Electron Energy	-4230.29485592	Eh
Two Electron Energy	1765.22490532	Eh
Potential Energy	-2144.97375635	Eh
Kinetic Energy	1070.55329301	Eh
Virial Ratio	2.00361231
Dispersion correction	-0.019160868	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.51507	13.62043	-0.89463
y	8.17209	-8.14950	0.02259
z	-5.26169	4.01663	-1.24506
μ [Debye]			3.89737

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1074.42046334	Eh
Final Single Point Energy	-1074.43962421
CPCM Dielectric	-0.02006563	Eh
Nuclear Repulsion	1390.64948727	Eh
Dispersion correction	-0.019160868	Eh

Report data

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