esprocarb_CONF33_octanol

Title:	esprocarb_CONF33_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368044
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_CONF33_octanol
S	-0.499817	1.779870	0.484712
O	0.496227	0.400889	-1.531714
N	1.813979	0.471138	0.311841
C	2.896593	-0.312607	-0.311585
C	2.482456	-1.767923	-0.593197
C	3.521107	0.397728	-1.509287
C	3.690439	-2.585059	-1.044037
C	1.843280	-2.413644	0.631567
C	2.057072	0.966050	1.660158
C	0.708908	0.762911	-0.388216
C	2.823971	2.276920	1.684605
C	-1.935643	1.620598	-0.622196
C	-2.803794	0.450181	-0.270753
C	-2.527076	-0.826973	-0.756224
C	-3.898933	0.623370	0.571733
C	-3.326315	-1.904355	-0.402384
C	-4.700976	-0.453375	0.924812
C	-4.415611	-1.722187	0.439716
H	3.667411	-0.357482	0.462992
H	1.752379	-1.774617	-1.406604
H	2.925797	0.303851	-2.416044
H	3.657826	1.459859	-1.300635
H	4.507772	-0.014927	-1.716776
H	4.098205	-2.240634	-1.994871
H	4.495000	-2.551868	-0.304359
H	3.413323	-3.632378	-1.176906
H	1.561256	-3.446020	0.417309
H	2.535333	-2.434894	1.478099
H	0.938169	-1.896214	0.953602
H	1.112116	1.065336	2.195660
H	2.610805	0.196219	2.198106
H	3.808141	2.172444	1.225397
H	2.284787	3.063945	1.155431
H	2.972107	2.606569	2.713643
H	-1.580180	1.581893	-1.650302
H	-2.481550	2.556343	-0.503110
H	-1.683178	-0.981429	-1.415924
H	-4.127659	1.611234	0.955286
H	-3.098595	-2.889795	-0.788979
H	-5.550045	-0.299855	1.578925
H	-5.039889	-2.563444	0.712592

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	1.804778
S1	C12	1.819948
O2	C10	1.218146
N3	C9	1.456705
N3	C4	1.474778
N3	C10	1.340296
C4	H19	1.093684
C4	C5	1.539077
C4	C6	1.526134
C5	H20	1.093018
C5	C7	1.526496
C5	C8	1.524975
C6	H22	1.091032
C6	H21	1.088768
C6	H23	1.089424
C7	H24	1.090407
C7	H26	1.091478
C7	H25	1.093409
C8	H28	1.093620
C8	H29	1.091177
C8	H27	1.091441
C9	H31	1.090251
C9	C11	1.518918
C9	H30	1.090670
C11	H33	1.090941
C11	H34	1.090657
C11	H32	1.091044
C12	C13	1.499024
C12	H35	1.088510
C12	H36	1.089869
C13	C15	1.392518
C13	C14	1.394051
C14	H37	1.082231
C14	C16	1.387349
C15	H38	1.084114
C15	C17	1.388279
C16	C18	1.388842
C16	H39	1.082776
C17	C18	1.388033
C17	H40	1.082751
C18	H41	1.082542

Solvation input


CPCM Dielectric	-0.01859074Eh
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	-1113.73703255	Eh
Nuclear Repulsion	1504.30459395	Eh
Electronic Energy	-2618.04162650	Eh
One Electron Energy	-4509.18625193	Eh
Two Electron Energy	1891.14462543	Eh
Potential Energy	-2223.37868343	Eh
Kinetic Energy	1109.64165088	Eh
Virial Ratio	2.00369072
Dispersion correction	-0.020212910	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.62783	-20.76415	0.86368
y	-8.21529	8.18448	-0.03082
z	1.49958	-0.34925	1.15034
μ [Debye]			3.65716

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1113.73703255	Eh
Final Single Point Energy	-1113.75724546
CPCM Dielectric	-0.01859074	Eh
Nuclear Repulsion	1504.30459395	Eh
Dispersion correction	-0.020212910	Eh

Report data

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