prosulfocarb_CONF66_octanol

Title:	prosulfocarb_CONF66_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365973
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_CONF66_octanol
S	-0.025166	-0.203546	-1.782964
O	-0.046857	1.853695	-0.136722
N	-1.884754	0.545916	-0.021250
C	-2.517943	1.457902	0.925935
C	-2.641232	-0.643298	-0.383728
C	-3.259430	2.602222	0.248238
C	-2.583278	-1.743879	0.669632
C	-0.673878	0.873843	-0.497969
C	-3.919762	3.516211	1.269219
C	-1.192518	-2.301623	0.924650
C	1.732055	0.267420	-1.737756
C	2.474243	-0.408291	-0.624531
C	2.777092	0.267611	0.553975
C	2.855969	-1.743414	-0.749143
C	3.441272	-0.379563	1.588442
C	3.520176	-2.389857	0.281581
C	3.813247	-1.709270	1.457016
H	-1.769343	1.846234	1.616665
H	-3.216495	0.873647	1.526921
H	-2.303375	-1.030565	-1.345270
H	-3.678091	-0.337627	-0.540054
H	-2.563932	3.177150	-0.367580
H	-4.015948	2.193990	-0.427794
H	-3.010618	-1.375197	1.606176
H	-3.246142	-2.545090	0.332793
H	-4.464724	4.324453	0.780848
H	-4.631590	2.971868	1.892995
H	-3.181666	3.971586	1.932193
H	-0.502545	-1.534831	1.280354
H	-1.228100	-3.081025	1.686710
H	-0.762290	-2.740191	0.024081
H	2.116737	-0.047610	-2.708605
H	1.812693	1.351607	-1.692222
H	2.497015	1.306884	0.666858
H	2.631530	-2.282505	-1.662587
H	3.669543	0.160305	2.498691
H	3.815238	-3.424992	0.165245
H	4.331863	-2.212780	2.262764

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	1.798001
S1	C11	1.819802
O2	C8	1.218099
N3	C5	1.455294
N3	C4	1.459386
N3	C8	1.342020
C4	H19	1.091106
C4	H18	1.090097
C4	C6	1.522677
C5	H20	1.090269
C5	H21	1.092222
C5	C7	1.524534
C6	H22	1.092470
C6	H23	1.093614
C6	C9	1.521123
C7	H25	1.093064
C7	H24	1.093463
C7	C10	1.519976
C9	H28	1.091644
C9	H27	1.091836
C9	H26	1.090296
C10	H31	1.090166
C10	H30	1.090628
C10	H29	1.091127
C11	H33	1.088135
C11	H32	1.090767
C11	C12	1.498899
C12	C14	1.394201
C12	C13	1.391919
C13	H34	1.082254
C13	C15	1.389277
C14	C16	1.386164
C14	H35	1.084146
C15	C17	1.386996
C15	H36	1.082644
C16	C17	1.389510
C16	H37	1.082636
C17	H38	1.082458

Solvation input


CPCM Dielectric	-0.01965413Eh
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	-1074.42231623	Eh
Nuclear Repulsion	1361.84119517	Eh
Electronic Energy	-2436.26351140	Eh
One Electron Energy	-4172.48214952	Eh
Two Electron Energy	1736.21863812	Eh
Potential Energy	-2144.97636884	Eh
Kinetic Energy	1070.55405261	Eh
Virial Ratio	2.00361333
Dispersion correction	-0.017659094	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.62853	15.46360	-1.16493
y	1.16623	-2.15029	-0.98406
z	9.21605	-9.04196	0.17409
μ [Debye]			3.90125

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1074.42231623	Eh
Final Single Point Energy	-1074.43997533
CPCM Dielectric	-0.01965413	Eh
Nuclear Repulsion	1361.84119517	Eh
Dispersion correction	-0.017659094	Eh

Report data

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