prosulfocarb_CONF162_octanol

Title:	prosulfocarb_CONF162_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366020
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_CONF162_octanol
S	0.118184	0.241167	-1.425374
O	-0.233338	1.698606	0.747745
N	-2.029079	0.468373	0.110216
C	-2.907951	1.094918	1.093863
C	-2.617995	-0.546421	-0.756183
C	-3.812595	2.162869	0.489333
C	-2.256250	-1.977670	-0.377240
C	-0.762585	0.901184	-0.005730
C	-3.070105	3.305969	-0.184077
C	-2.678858	-2.373102	1.028218
C	1.804285	0.842769	-1.102390
C	2.632077	-0.146219	-0.338725
C	3.431188	-1.060184	-1.020624
C	2.607076	-0.185757	1.053945
C	4.188024	-1.995979	-0.329383
C	3.361841	-1.121489	1.746264
C	4.153528	-2.031225	1.057513
H	-2.302436	1.518415	1.892861
H	-3.519189	0.312021	1.545394
H	-2.361575	-0.352564	-1.800610
H	-3.700501	-0.421129	-0.699493
H	-4.500499	1.700952	-0.224923
H	-4.436696	2.551872	1.298470
H	-2.742122	-2.633551	-1.104587
H	-1.182264	-2.132864	-0.497113
H	-3.772198	4.055140	-0.552879
H	-2.386828	3.806423	0.503668
H	-2.489550	2.962954	-1.042326
H	-3.754811	-2.259073	1.174148
H	-2.432237	-3.417629	1.223276
H	-2.171493	-1.777560	1.788788
H	2.230026	1.021239	-2.090635
H	1.737930	1.805076	-0.597837
H	3.463729	-1.038808	-2.103863
H	1.996291	0.519572	1.602610
H	4.806579	-2.696696	-0.875795
H	3.333152	-1.137945	2.828430
H	4.742922	-2.760083	1.598992

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	1.819115
S1	C8	1.796320
O2	C8	1.218076
N3	C8	1.343419
N3	C4	1.460321
N3	C5	1.458518
C4	H19	1.091064
C4	C6	1.524584
C4	H18	1.088300
C5	C7	1.524116
C5	H20	1.092776
C5	H21	1.091206
C6	H23	1.093402
C6	C9	1.520345
C6	H22	1.093957
C7	C10	1.519959
C7	H24	1.093291
C7	H25	1.091742
C9	H28	1.091464
C9	H26	1.090966
C9	H27	1.091016
C10	H30	1.090828
C10	H29	1.091775
C10	H31	1.091126
C11	C12	1.498840
C11	H32	1.090750
C11	H33	1.088582
C12	C14	1.393455
C12	C13	1.392443
C13	C15	1.387922
C13	H34	1.083938
C14	H35	1.082396
C14	C16	1.387289
C15	C17	1.387773
C15	H36	1.082673
C16	C17	1.388800
C16	H37	1.082671
C17	H38	1.082506

Solvation input


CPCM Dielectric	-0.01900061Eh
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	-1074.42104575	Eh
Nuclear Repulsion	1356.07052242	Eh
Electronic Energy	-2430.49156817	Eh
One Electron Energy	-4160.84595819	Eh
Two Electron Energy	1730.35439001	Eh
Potential Energy	-2144.97800338	Eh
Kinetic Energy	1070.55695763	Eh
Virial Ratio	2.00360942
Dispersion correction	-0.017261869	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.33166	17.17566	-1.15600
y	-0.60398	-0.24292	-0.84690
z	3.68122	-4.12197	-0.44075
μ [Debye]			3.81086

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1074.42104575	Eh
Final Single Point Energy	-1074.43830762
CPCM Dielectric	-0.01900061	Eh
Nuclear Repulsion	1356.07052242	Eh
Dispersion correction	-0.017261869	Eh

Report data

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