esprocarb_CONF55_octanol

Title:	esprocarb_CONF55_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368030
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H23NOS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

41
esprocarb_CONF55_octanol
S	-0.456312	1.764445	0.450607
O	0.434869	-0.394359	1.675890
N	1.867862	0.519587	0.165963
C	2.944867	-0.425549	0.503342
C	3.194634	-1.431960	-0.631180
C	4.201296	0.326787	0.934840
C	4.320567	-2.395179	-0.264509
C	1.934751	-2.222017	-0.969351
C	2.103829	1.500424	-0.888341
C	0.705553	0.448005	0.838018
C	1.492144	1.152487	-2.236954
C	-1.925054	1.233386	1.383755
C	-2.860911	0.391286	0.569343
C	-2.656817	-0.978967	0.416290
C	-3.953412	0.979654	-0.062343
C	-3.524550	-1.739059	-0.354070
C	-4.822854	0.220228	-0.833232
C	-4.609955	-1.142606	-0.982903
H	2.592089	-0.989366	1.366985
H	3.512598	-0.877044	-1.522070
H	4.872408	-0.339092	1.475752
H	4.762685	0.737201	0.093635
H	3.949201	1.146232	1.608928
H	4.104772	-2.920084	0.669690
H	4.442726	-3.151288	-1.041810
H	5.282046	-1.894375	-0.151616
H	1.098738	-1.584181	-1.256911
H	2.122184	-2.901243	-1.802843
H	1.612111	-2.828198	-0.119658
H	1.761815	2.484838	-0.559864
H	3.181300	1.604156	-1.002131
H	0.414242	1.008767	-2.176718
H	1.677318	1.969356	-2.935922
H	1.933776	0.251318	-2.660635
H	-2.410051	2.162447	1.684186
H	-1.597127	0.730551	2.291309
H	-1.816700	-1.457688	0.902408
H	-4.128269	2.043295	0.051630
H	-3.353455	-2.802808	-0.461043
H	-5.669023	0.694770	-1.313728
H	-5.287289	-1.737667	-1.582007

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	C10	1.798063
S1	C12	1.819338
O2	C10	1.218555
N3	C9	1.459205
N3	C4	1.472089
N3	C10	1.344524
C4	H19	1.090056
C4	C5	1.537006
C4	C6	1.526700
C5	C7	1.526422
C5	H20	1.096685
C5	C8	1.525075
C6	H21	1.089207
C6	H22	1.091432
C6	H23	1.090613
C7	H24	1.093078
C7	H26	1.089950
C7	H25	1.091247
C8	H29	1.092488
C8	H28	1.091416
C8	H27	1.090157
C9	H30	1.092676
C9	H31	1.088417
C9	C11	1.521176
C11	H32	1.089108
C11	H33	1.090927
C11	H34	1.089335
C12	H36	1.088133
C12	H35	1.090245
C12	C13	1.499409
C13	C14	1.393798
C13	C15	1.392395
C14	C16	1.387139
C14	H37	1.082257
C15	H38	1.083927
C15	C17	1.388138
C16	C18	1.388989
C16	H39	1.082718
C17	C18	1.387460
C17	H40	1.082621
C18	H41	1.082499

Solvation input


CPCM Dielectric	-0.01917069Eh
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	-1113.73794493	Eh
Nuclear Repulsion	1500.04671280	Eh
Electronic Energy	-2613.78465773	Eh
One Electron Energy	-4500.56925816	Eh
Two Electron Energy	1886.78460043	Eh
Potential Energy	-2223.38566794	Eh
Kinetic Energy	1109.64772301	Eh
Virial Ratio	2.00368605
Dispersion correction	-0.020112695	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.64421	-20.70033	0.94388
y	-8.15112	8.70544	0.55432
z	-8.24248	7.21340	-1.02908
μ [Debye]			3.81877

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1113.73794493	Eh
Final Single Point Energy	-1113.75805762
CPCM Dielectric	-0.01917069	Eh
Nuclear Repulsion	1500.0467128	Eh
Dispersion correction	-0.020112695	Eh

Report data

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