prosulfocarb_CONF318_octanol

Title:	prosulfocarb_CONF318_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365990
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_CONF318_octanol
S	0.245745	-0.274614	0.070434
O	-0.908917	1.516582	-1.471773
N	-2.312874	0.454984	-0.046652
C	-3.445377	1.255440	-0.509011
C	-2.538196	-0.563666	0.970773
C	-3.490490	2.659651	0.081645
C	-2.724716	-1.972853	0.419564
C	-1.109601	0.698206	-0.590888
C	-3.589441	2.686462	1.598500
C	-3.907216	-2.119029	-0.524337
C	1.633435	0.459969	-0.854378
C	2.894615	-0.195121	-0.374980
C	3.428554	-1.287054	-1.052907
C	3.543364	0.273961	0.764755
C	4.599434	-1.888064	-0.611464
C	4.712602	-0.325956	1.208491
C	5.245048	-1.408130	0.519731
H	-4.352125	0.716149	-0.235002
H	-3.434764	1.307318	-1.598669
H	-3.427347	-0.270518	1.530005
H	-1.720757	-0.548186	1.696309
H	-2.617813	3.228585	-0.245039
H	-4.359841	3.162648	-0.351053
H	-1.810647	-2.300215	-0.081541
H	-2.855379	-2.637957	1.277464
H	-4.475793	2.155874	1.952449
H	-2.717145	2.233097	2.072472
H	-3.655610	3.712075	1.964448
H	-4.843053	-1.822066	-0.046622
H	-3.785702	-1.517374	-1.426380
H	-4.018892	-3.155938	-0.844130
H	1.486500	0.293438	-1.920474
H	1.655856	1.533139	-0.669378
H	2.928964	-1.664180	-1.937632
H	3.134507	1.120683	1.303694
H	5.008750	-2.730905	-1.153706
H	5.211054	0.054172	2.091106
H	6.160259	-1.873798	0.862337

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	1.794628
S1	C11	1.822244
O2	C8	1.219004
N3	C5	1.457248
N3	C4	1.461872
N3	C8	1.342839
C4	H18	1.090004
C4	C6	1.524047
C4	H19	1.090944
C5	C7	1.524608
C5	H20	1.090535
C5	H21	1.093091
C6	C9	1.520316
C6	H23	1.093620
C6	H22	1.091775
C7	H24	1.092609
C7	H25	1.093357
C7	C10	1.520073
C9	H27	1.091371
C9	H28	1.090953
C9	H26	1.091981
C10	H29	1.091874
C10	H30	1.091071
C10	H31	1.090834
C11	C12	1.499847
C11	H33	1.089230
C11	H32	1.088983
C12	C14	1.392806
C12	C13	1.391759
C13	C15	1.388180
C13	H34	1.083768
C14	H35	1.083770
C14	C16	1.387054
C15	H36	1.082565
C15	C17	1.388076
C16	C17	1.388881
C16	H37	1.082571
C17	H38	1.082514

Solvation input


CPCM Dielectric	-0.02039760Eh
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	-1074.42178211	Eh
Nuclear Repulsion	1321.26831990	Eh
Electronic Energy	-2395.69010201	Eh
One Electron Energy	-4090.94228155	Eh
Two Electron Energy	1695.25217954	Eh
Potential Energy	-2144.96943447	Eh
Kinetic Energy	1070.54765236	Eh
Virial Ratio	2.00361883
Dispersion correction	-0.016210164	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.23795	20.43641	-0.80154
y	0.80257	-1.48529	-0.68272
z	4.35474	-3.40365	0.95109
μ [Debye]			3.60644

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1074.42178211	Eh
Final Single Point Energy	-1074.43799228
CPCM Dielectric	-0.0203976	Eh
Nuclear Repulsion	1321.2683199	Eh
Dispersion correction	-0.016210164	Eh

Report data

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