prosulfocarb_CONF1_octanol

Title:	prosulfocarb_CONF1_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366049
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_CONF1_octanol
S	-0.168668	-1.460387	0.439576
O	-0.434953	0.799776	1.776019
N	-2.021693	0.424249	0.200406
C	-2.701633	1.687368	0.465017
C	-2.626350	-0.445929	-0.795357
C	-2.366831	2.767525	-0.557857
C	-3.593154	-1.463032	-0.200623
C	-0.916347	0.110660	0.894631
C	-0.889948	3.122500	-0.633192
C	-4.213966	-2.337257	-1.278008
C	1.429127	-1.331427	1.302105
C	2.477583	-0.653401	0.472603
C	3.317094	-1.410259	-0.341181
C	2.622249	0.732793	0.478612
C	4.277481	-0.799143	-1.135193
C	3.578598	1.345333	-0.318464
C	4.408495	0.582655	-1.129332
H	-2.450201	2.026347	1.468262
H	-3.776603	1.495650	0.460140
H	-1.849502	-0.947521	-1.377040
H	-3.155487	0.190327	-1.507161
H	-2.721418	2.461328	-1.546336
H	-2.947613	3.654829	-0.292336
H	-3.069151	-2.087623	0.527194
H	-4.377477	-0.935205	0.348644
H	-0.283639	2.276750	-0.962188
H	-0.725956	3.929428	-1.348580
H	-0.503854	3.455724	0.331166
H	-4.905977	-3.061104	-0.846965
H	-4.771474	-1.742045	-2.003801
H	-3.452583	-2.896588	-1.824897
H	1.268545	-0.836284	2.258127
H	1.711733	-2.363006	1.512783
H	3.219494	-2.489837	-0.352690
H	1.985320	1.339562	1.108343
H	4.923868	-1.403814	-1.758676
H	3.676778	2.423435	-0.302685
H	5.155619	1.062152	-1.748781

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	1.820312
S1	C8	1.798413
O2	C8	1.217976
N3	C8	1.342414
N3	C4	1.458700
N3	C5	1.454085
C4	H18	1.088405
C4	H19	1.091943
C4	C6	1.524829
C5	C7	1.524112
C5	H20	1.092448
C5	H21	1.091546
C6	H23	1.093214
C6	C9	1.520811
C6	H22	1.093883
C7	H24	1.092891
C7	H25	1.093370
C7	C10	1.520012
C9	H27	1.090782
C9	H28	1.090914
C9	H26	1.091395
C10	H29	1.090244
C10	H31	1.091624
C10	H30	1.091727
C11	H33	1.090141
C11	H32	1.088545
C11	C12	1.499017
C12	C13	1.392788
C12	C14	1.393735
C13	C15	1.387898
C13	H34	1.084042
C14	H35	1.081854
C14	C16	1.387494
C15	C17	1.388007
C15	H36	1.082670
C16	C17	1.388493
C16	H37	1.082678
C17	H38	1.082510

Solvation input


CPCM Dielectric	-0.01913533Eh
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	-1074.42298091	Eh
Nuclear Repulsion	1354.12643696	Eh
Electronic Energy	-2428.54941787	Eh
One Electron Energy	-4156.94431392	Eh
Two Electron Energy	1728.39489605	Eh
Potential Energy	-2144.97872259	Eh
Kinetic Energy	1070.55574168	Eh
Virial Ratio	2.00361237
Dispersion correction	-0.017209585	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.99343	14.96526	-1.02817
y	5.23147	-5.45091	-0.21944
z	-7.67422	6.59177	-1.08245
μ [Debye]			3.83548

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1074.42298091	Eh
Final Single Point Energy	-1074.4401905
CPCM Dielectric	-0.01913533	Eh
Nuclear Repulsion	1354.12643696	Eh
Dispersion correction	-0.017209585	Eh

Report data

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