prosulfocarb_CONF148_octanol

Title:	prosulfocarb_CONF148_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366027
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_CONF148_octanol
S	-0.119020	-1.431699	1.170317
O	-0.389921	1.146992	1.659848
N	-2.162903	0.196836	0.636862
C	-2.872724	1.473653	0.624532
C	-2.834184	-0.941889	0.027776
C	-2.400711	2.454883	-0.443124
C	-2.895767	-0.887863	-1.493578
C	-0.931718	0.171564	1.171532
C	-3.186247	3.755506	-0.374701
C	-1.538120	-0.877033	-2.175467
C	1.565960	-0.964763	1.673261
C	2.461114	-0.700386	0.499703
C	3.290488	-1.707814	0.014261
C	2.473227	0.540853	-0.134310
C	4.114426	-1.484269	-1.080406
C	3.294853	0.765326	-1.229209
C	4.118267	-0.246244	-1.706870
H	-2.798936	1.935559	1.611165
H	-3.928427	1.245441	0.469114
H	-3.847980	-0.978803	0.432625
H	-2.358014	-1.869370	0.345216
H	-1.336754	2.661672	-0.315819
H	-2.517326	2.007693	-1.432732
H	-3.465029	-1.762276	-1.819570
H	-3.479672	-0.018378	-1.806802
H	-2.845251	4.460951	-1.132898
H	-4.252815	3.588848	-0.537854
H	-3.072835	4.239403	0.597380
H	-0.963217	-1.772885	-1.938119
H	-1.654047	-0.837932	-3.259393
H	-0.937512	-0.014181	-1.883309
H	1.503075	-0.111803	2.346629
H	1.931543	-1.812793	2.253378
H	3.294688	-2.677303	0.498865
H	1.839455	1.339652	0.229406
H	4.756010	-2.278455	-1.440725
H	3.295223	1.735844	-1.708960
H	4.761372	-0.068985	-2.559365

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	1.819379
S1	C8	1.797479
O2	C8	1.217972
N3	C5	1.455438
N3	C4	1.460911
N3	C8	1.342508
C4	H19	1.091212
C4	H18	1.091900
C4	C6	1.524958
C5	C7	1.523558
C5	H21	1.089829
C5	H20	1.092267
C6	C9	1.520976
C6	H23	1.092201
C6	H22	1.091317
C7	H25	1.093187
C7	H24	1.093128
C7	C10	1.519307
C9	H28	1.091769
C9	H26	1.090318
C9	H27	1.091770
C10	H29	1.090595
C10	H30	1.090809
C10	H31	1.091146
C11	H32	1.088540
C11	H33	1.090569
C11	C12	1.499478
C12	C13	1.392274
C12	C14	1.393841
C13	H34	1.083867
C13	C15	1.388215
C14	H35	1.082606
C14	C16	1.387177
C15	C17	1.387508
C15	H36	1.082678
C16	H37	1.082620
C16	C17	1.389044
C17	H38	1.082475

Solvation input


CPCM Dielectric	-0.01908965Eh
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	-1074.42165820	Eh
Nuclear Repulsion	1361.46691466	Eh
Electronic Energy	-2435.88857286	Eh
One Electron Energy	-4171.57952478	Eh
Two Electron Energy	1735.69095192	Eh
Potential Energy	-2144.97712427	Eh
Kinetic Energy	1070.55546607	Eh
Virial Ratio	2.00361139
Dispersion correction	-0.017772896	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.04998	13.97764	-1.07234
y	8.47314	-9.06449	-0.59135
z	-10.86680	10.00094	-0.86586
μ [Debye]			3.81213

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1074.4216582	Eh
Final Single Point Energy	-1074.4394311
CPCM Dielectric	-0.01908965	Eh
Nuclear Repulsion	1361.46691466	Eh
Dispersion correction	-0.017772896	Eh

Report data

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