eptc_CONF10_octanol

Title:	eptc_CONF10_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368181
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C9H19NOS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

31
eptc_CONF10_octanol
S	-1.316452	1.267992	0.428672
O	-1.312237	-1.348286	0.732186
N	0.740794	-0.377894	0.737919
C	1.565906	0.807168	0.552724
C	1.424628	-1.639200	1.001620
C	1.823567	1.191230	-0.900692
C	2.107779	-2.253671	-0.213621
C	-0.601936	-0.361833	0.648917
C	2.640575	2.470222	-0.989714
C	1.166025	-2.553627	-1.367965
C	-3.076351	0.852877	0.301100
C	-3.484537	0.340265	-1.064822
H	2.517458	0.609331	1.049455
H	1.127726	1.652104	1.092104
H	0.705246	-2.342577	1.416629
H	2.167174	-1.452190	1.780719
H	2.351308	0.379730	-1.406097
H	0.875070	1.324377	-1.424936
H	2.920820	-1.606345	-0.552810
H	2.584328	-3.178328	0.123269
H	3.607454	2.363412	-0.493970
H	2.833243	2.741601	-2.027899
H	2.119944	3.308217	-0.522301
H	1.704513	-3.020755	-2.193552
H	0.368570	-3.235377	-1.068117
H	0.698768	-1.648165	-1.758798
H	-3.334930	0.154339	1.094587
H	-3.585510	1.791642	0.525571
H	-2.967434	-0.582392	-1.323168
H	-4.556662	0.135037	-1.076206
H	-3.278445	1.076136	-1.841937

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	1.812688
S1	C8	1.793145
O2	C8	1.218421
N3	C8	1.345772
N3	C5	1.458787
N3	C4	1.455843
C4	H14	1.094006
C4	H13	1.091482
C4	C6	1.525225
C5	C7	1.523509
C5	H16	1.092402
C5	H15	1.088339
C6	H17	1.092006
C6	C9	1.520279
C6	H18	1.091882
C7	H20	1.093428
C7	H19	1.093214
C7	C10	1.519666
C9	H23	1.091681
C9	H22	1.090227
C9	H21	1.091799
C10	H24	1.090767
C10	H25	1.091158
C10	H26	1.091302
C11	H27	1.088320
C11	H28	1.091288
C11	C12	1.514969
C12	H30	1.091650
C12	H31	1.089903
C12	H29	1.088776

Solvation input


CPCM Dielectric	-0.01570249Eh
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	-882.67537137	Eh
Nuclear Repulsion	883.09532854	Eh
Electronic Energy	-1765.77069991	Eh
One Electron Energy	-2960.28863375	Eh
Two Electron Energy	1194.51793384	Eh
Potential Energy	-1762.32697338	Eh
Kinetic Energy	879.65160202	Eh
Virial Ratio	2.00343746
Dispersion correction	-0.013097784	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.43417	-7.26761	1.16656
y	-1.35067	2.01500	0.66432
z	-8.32744	8.15242	-0.17502
μ [Debye]			3.44113

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-882.67537137	Eh
Final Single Point Energy	-882.68846915
CPCM Dielectric	-0.01570249	Eh
Nuclear Repulsion	883.09532854	Eh
Dispersion correction	-0.013097784	Eh

Report data

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