esprocarb_CONF79_octanol

Title:	esprocarb_CONF79_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368010
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_CONF79_octanol
S	-0.443641	1.957622	-0.409225
O	0.630853	-0.098380	-1.668818
N	1.868373	0.724617	0.044645
C	2.919582	-0.304518	-0.062985
C	2.408005	-1.753829	0.035352
C	3.802425	-0.043777	-1.278750
C	3.588690	-2.707777	0.207438
C	1.428419	-1.942469	1.188780
C	2.099561	1.788199	1.015408
C	0.798126	0.695573	-0.760883
C	1.610624	1.461162	2.413748
C	-1.850213	1.318916	-1.374186
C	-2.662789	0.320539	-0.605105
C	-3.712834	0.752279	0.202383
C	-2.376373	-1.042468	-0.657530
C	-4.456850	-0.152766	0.945644
C	-3.116454	-1.948409	0.089372
C	-4.157470	-1.507734	0.895192
H	3.533152	-0.145435	0.828789
H	1.903825	-2.021712	-0.894922
H	3.290446	-0.273200	-2.213328
H	4.111554	1.002288	-1.309397
H	4.711514	-0.642927	-1.239437
H	3.232198	-3.730899	0.338127
H	4.254584	-2.712636	-0.655719
H	4.185031	-2.454643	1.088083
H	1.105596	-2.983818	1.242273
H	1.890046	-1.696137	2.148155
H	0.526695	-1.337125	1.089368
H	3.173527	1.981840	1.030275
H	1.653819	2.719294	0.662496
H	0.538373	1.266247	2.427435
H	2.122720	0.589741	2.822894
H	1.807075	2.302366	3.079945
H	-1.478158	0.917608	-2.315203
H	-2.444371	2.202366	-1.610329
H	-3.951533	1.808704	0.249801
H	-1.570601	-1.401444	-1.283980
H	-5.271777	0.201026	1.564499
H	-2.879040	-3.003587	0.038022
H	-4.735209	-2.215744	1.475626

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	1.805108
S1	C12	1.821412
O2	C10	1.217657
N3	C9	1.458436
N3	C4	1.475040
N3	C10	1.339831
C4	H19	1.094092
C4	C5	1.540092
C4	C6	1.524953
C5	C8	1.524982
C5	C7	1.527628
C5	H20	1.091498
C6	H22	1.091216
C6	H21	1.090043
C6	H23	1.089481
C7	H26	1.093268
C7	H24	1.091304
C7	H25	1.090174
C8	H28	1.092785
C8	H29	1.090610
C8	H27	1.091551
C9	C11	1.517026
C9	H30	1.091385
C9	H31	1.090949
C11	H33	1.090421
C11	H34	1.090888
C11	H32	1.089909
C12	C13	1.499507
C12	H35	1.088571
C12	H36	1.090537
C13	C14	1.393209
C13	C15	1.393761
C14	H37	1.084094
C14	C16	1.387481
C15	H38	1.081930
C15	C17	1.387916
C16	H39	1.082708
C16	C18	1.388565
C17	C18	1.388256
C17	H40	1.082776
C18	H41	1.082573

Solvation input


CPCM Dielectric	-0.01882538Eh
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	-1113.73636166	Eh
Nuclear Repulsion	1521.62038472	Eh
Electronic Energy	-2635.35674638	Eh
One Electron Energy	-4543.90184125	Eh
Two Electron Energy	1908.54509487	Eh
Potential Energy	-2223.37341431	Eh
Kinetic Energy	1109.63705265	Eh
Virial Ratio	2.00369428
Dispersion correction	-0.021078135	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.70738	-17.91302	0.79436
y	-9.14944	9.56336	0.41392
z	8.30512	-7.16382	1.14130
μ [Debye]			3.68771

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1113.73636166	Eh
Final Single Point Energy	-1113.7574398
CPCM Dielectric	-0.01882538	Eh
Nuclear Repulsion	1521.62038472	Eh
Dispersion correction	-0.021078135	Eh

Report data

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