eptc_CONF21_octanol

Title:	eptc_CONF21_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368174
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_CONF21_octanol
S	-1.744359	-0.182496	-1.057363
O	-0.823960	1.246482	0.957922
N	0.736506	0.019773	-0.129389
C	1.804881	0.553212	0.709250
C	1.102779	-0.897712	-1.200285
C	2.344670	1.889544	0.218042
C	0.924194	-2.371877	-0.855793
C	-0.515748	0.459075	0.080550
C	3.482244	2.384440	1.097155
C	1.744689	-2.841571	0.334900
C	-3.259558	0.481181	-0.316600
C	-3.728089	-0.292284	0.898769
H	2.608800	-0.183292	0.720834
H	1.451678	0.639149	1.737554
H	2.148164	-0.700767	-1.445645
H	0.545291	-0.654897	-2.107867
H	2.692153	1.781505	-0.813104
H	1.540397	2.628293	0.202589
H	-0.133221	-2.582056	-0.679914
H	1.205639	-2.944794	-1.743437
H	3.881817	3.330255	0.730522
H	3.151643	2.544632	2.124980
H	4.307004	1.669609	1.123896
H	1.445318	-2.344484	1.258865
H	1.614211	-3.913124	0.491869
H	2.811295	-2.660962	0.187787
H	-3.117570	1.538399	-0.098858
H	-3.996695	0.418487	-1.118327
H	-3.912137	-1.338160	0.656173
H	-3.001595	-0.253837	1.708253
H	-4.661925	0.133488	1.270636

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	1.812464
S1	C8	1.793305
O2	C8	1.218518
N3	C8	1.343578
N3	C5	1.456967
N3	C4	1.459211
C4	H14	1.090663
C4	H13	1.090348
C4	C6	1.522643
C5	C7	1.524378
C5	H16	1.092455
C5	H15	1.091704
C6	H17	1.093471
C6	H18	1.092174
C6	C9	1.520472
C7	H20	1.093324
C7	H19	1.092353
C7	C10	1.520386
C9	H21	1.090250
C9	H23	1.091754
C9	H22	1.091505
C10	H25	1.090821
C10	H26	1.091746
C10	H24	1.091068
C11	H27	1.088707
C11	H28	1.090902
C11	C12	1.514890
C12	H30	1.088364
C12	H29	1.089304
C12	H31	1.091612

Solvation input


CPCM Dielectric	-0.01568753Eh
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	-882.67566298	Eh
Nuclear Repulsion	871.30954768	Eh
Electronic Energy	-1753.98521066	Eh
One Electron Energy	-2936.70646388	Eh
Two Electron Energy	1182.72125322	Eh
Potential Energy	-1762.32917291	Eh
Kinetic Energy	879.65350993	Eh
Virial Ratio	2.00343562
Dispersion correction	-0.012273078	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.08917	-9.28251	0.80666
y	-3.04884	2.20627	-0.84257
z	4.41830	-5.12345	-0.70515
μ [Debye]			3.46454

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-882.67566298	Eh
Final Single Point Energy	-882.68793606
CPCM Dielectric	-0.01568753	Eh
Nuclear Repulsion	871.30954768	Eh
Dispersion correction	-0.012273078	Eh

Report data

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