prosulfocarb_CONF273_octanol

Title:	prosulfocarb_CONF273_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365998
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_CONF273_octanol
S	0.307133	-0.244075	-0.014415
O	-0.636382	2.120862	-0.673355
N	-2.204939	0.625703	-0.018737
C	-3.285574	1.580402	-0.236087
C	-2.577368	-0.700610	0.444885
C	-3.525656	2.493942	0.957743
C	-2.925209	-1.657644	-0.687577
C	-0.945352	1.009576	-0.278599
C	-4.679350	3.450682	0.701841
C	-3.385159	-3.007281	-0.160771
C	1.803711	0.705125	-0.439185
C	2.977385	-0.192090	-0.179111
C	3.489682	-1.000400	-1.189877
C	3.543881	-0.258712	1.091344
C	4.552680	-1.856690	-0.936957
C	4.606559	-1.113379	1.346107
C	5.112787	-1.916186	0.331965
H	-4.188579	1.004849	-0.449007
H	-3.079833	2.169835	-1.130703
H	-3.436156	-0.583969	1.110031
H	-1.784713	-1.117762	1.070301
H	-3.735164	1.886517	1.842875
H	-2.616117	3.059656	1.173214
H	-3.712264	-1.213818	-1.303470
H	-2.055111	-1.785195	-1.336459
H	-5.606412	2.913360	0.491394
H	-4.860970	4.090353	1.566136
H	-4.474686	4.101230	-0.150672
H	-4.265139	-2.907067	0.477654
H	-3.648344	-3.679874	-0.977571
H	-2.605097	-3.494841	0.427254
H	1.759520	1.004425	-1.485449
H	1.848596	1.600548	0.179140
H	3.054494	-0.958959	-2.181678
H	3.150344	0.364257	1.886282
H	4.943436	-2.478535	-1.732425
H	5.040294	-1.152867	2.337255
H	5.941091	-2.584535	0.529892

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	1.791690
S1	C11	1.822404
O2	C8	1.219119
N3	C5	1.453532
N3	C4	1.458240
N3	C8	1.342180
C4	H18	1.091794
C4	H19	1.090916
C4	C6	1.522309
C5	H20	1.092493
C5	C7	1.522950
C5	H21	1.092457
C6	C9	1.520476
C6	H23	1.092576
C6	H22	1.093763
C7	H25	1.092880
C7	C10	1.520065
C7	H24	1.093509
C9	H27	1.090491
C9	H28	1.091732
C9	H26	1.091992
C10	H30	1.090326
C10	H31	1.091781
C10	H29	1.091785
C11	C12	1.500048
C11	H32	1.089129
C11	H33	1.089093
C12	C14	1.392628
C12	C13	1.391927
C13	C15	1.388224
C13	H34	1.083870
C14	H35	1.083923
C14	C16	1.387316
C15	C17	1.388316
C15	H36	1.082659
C16	C17	1.388974
C16	H37	1.082617
C17	H38	1.082568

Solvation input


CPCM Dielectric	-0.02090046Eh
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	-1074.42453117	Eh
Nuclear Repulsion	1299.27319612	Eh
Electronic Energy	-2373.69772730	Eh
One Electron Energy	-4046.91798571	Eh
Two Electron Energy	1673.22025841	Eh
Potential Energy	-2144.96847463	Eh
Kinetic Energy	1070.54394345	Eh
Virial Ratio	2.00362487
Dispersion correction	-0.014897878	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.97171	22.03480	-0.93690
y	-0.16794	-0.85683	-1.02477
z	2.18456	-1.74451	0.44005
μ [Debye]			3.70230

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1074.42453117	Eh
Final Single Point Energy	-1074.43942905
CPCM Dielectric	-0.02090046	Eh
Nuclear Repulsion	1299.27319612	Eh
Dispersion correction	-0.014897878	Eh

Report data

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