prosulfocarb_CONF294_octanol

Title:	prosulfocarb_CONF294_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365996
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_CONF294_octanol
S	0.226713	-0.184219	-0.039493
O	-0.752329	1.999677	-1.135644
N	-2.292785	0.661438	-0.155401
C	-3.378472	1.571462	-0.509127
C	-2.642485	-0.594086	0.488949
C	-3.500619	2.770413	0.423899
C	-2.965092	-1.708030	-0.498041
C	-1.043714	0.986687	-0.524142
C	-3.737750	2.400418	1.879790
C	-3.381207	-2.982882	0.217790
C	1.698458	0.656405	-0.709750
C	2.895536	-0.154139	-0.310929
C	3.365517	-1.173661	-1.134036
C	3.541776	0.088322	0.898500
C	4.470015	-1.927828	-0.762754
C	4.646408	-0.664114	1.271344
C	5.114281	-1.673632	0.440486
H	-4.301600	0.990239	-0.485101
H	-3.254765	1.910179	-1.538711
H	-3.506321	-0.406274	1.128164
H	-1.844673	-0.902247	1.169243
H	-2.607804	3.393558	0.339946
H	-4.332552	3.379843	0.060630
H	-3.767303	-1.376813	-1.163470
H	-2.094022	-1.899749	-1.129561
H	-4.645160	1.805023	2.001114
H	-2.905929	1.830131	2.296672
H	-3.851288	3.295492	2.493046
H	-2.581283	-3.360220	0.857630
H	-4.257883	-2.818348	0.847326
H	-3.631909	-3.770863	-0.492749
H	1.612795	0.723061	-1.793583
H	1.753397	1.664131	-0.301012
H	2.867655	-1.375030	-2.075528
H	3.180887	0.875479	1.550452
H	4.829512	-2.712956	-1.415728
H	5.143732	-0.460102	2.211104
H	5.978289	-2.258444	0.729416

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	1.794405
S1	C11	1.822615
O2	C8	1.218601
N3	C5	1.453897
N3	C4	1.460131
N3	C8	1.342362
C4	H18	1.091129
C4	C6	1.524120
C4	H19	1.090906
C5	H20	1.090909
C5	C7	1.522858
C5	H21	1.092825
C6	C9	1.520772
C6	H23	1.093381
C6	H22	1.092006
C7	H25	1.092857
C7	C10	1.520136
C7	H24	1.093637
C9	H27	1.091304
C9	H28	1.090931
C9	H26	1.092066
C10	H30	1.091764
C10	H29	1.091631
C10	H31	1.090244
C11	C12	1.499678
C11	H32	1.089254
C11	H33	1.088851
C12	C14	1.392527
C12	C13	1.392053
C13	C15	1.387996
C13	H34	1.083893
C14	H35	1.083927
C14	C16	1.387582
C15	C17	1.388337
C15	H36	1.082608
C16	C17	1.388653
C16	H37	1.082636
C17	H38	1.082587

Solvation input


CPCM Dielectric	-0.02058753Eh
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	-1074.42346835	Eh
Nuclear Repulsion	1312.99284320	Eh
Electronic Energy	-2387.41631155	Eh
One Electron Energy	-4074.36013222	Eh
Two Electron Energy	1686.94382067	Eh
Potential Energy	-2144.97107008	Eh
Kinetic Energy	1070.54760173	Eh
Virial Ratio	2.00362045
Dispersion correction	-0.015641643	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.01176	20.08770	-0.92406
y	-1.73463	0.82565	-0.90898
z	5.11842	-4.53925	0.57917
μ [Debye]			3.60862

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1074.42346835	Eh
Final Single Point Energy	-1074.43910999
CPCM Dielectric	-0.02058753	Eh
Nuclear Repulsion	1312.9928432	Eh
Dispersion correction	-0.015641643	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License