eptc_CONF9_octanol

Title:	eptc_CONF9_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368159
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_CONF9_octanol
S	-1.611774	-0.590366	-0.487964
O	-0.843622	1.702253	0.557656
N	0.676257	0.021585	0.711574
C	1.650580	0.857084	1.405501
C	1.057742	-1.352778	0.421733
C	2.825939	1.297112	0.541691
C	1.566604	-1.604907	-0.994458
C	-0.507653	0.549767	0.349870
C	2.423149	2.101940	-0.683364
C	1.866834	-3.080273	-1.205494
C	-3.110116	0.422249	-0.609483
C	-3.933230	0.439737	0.662180
H	2.018920	0.289630	2.263404
H	1.137770	1.730628	1.802629
H	0.217743	-2.018635	0.639818
H	1.836857	-1.621377	1.137386
H	3.481944	1.897221	1.178065
H	3.416514	0.427369	0.241819
H	0.826112	-1.273734	-1.725332
H	2.467897	-1.014794	-1.173395
H	1.797175	1.523021	-1.364341
H	1.868903	3.000660	-0.407913
H	3.303133	2.418094	-1.245084
H	2.626726	-3.438644	-0.508289
H	0.973840	-3.691950	-1.063023
H	2.234648	-3.266067	-2.214848
H	-2.831920	1.425071	-0.929344
H	-3.674042	-0.028344	-1.427657
H	-4.248247	-0.564664	0.944491
H	-3.379472	0.870347	1.495392
H	-4.831589	1.041702	0.512861

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	C8	1.794701
S1	C11	1.812508
O2	C8	1.218308
N3	C8	1.345901
N3	C5	1.455477
N3	C4	1.459075
C4	H14	1.088009
C4	C6	1.523569
C4	H13	1.092555
C5	H15	1.093858
C5	C7	1.525813
C5	H16	1.091478
C6	H18	1.093231
C6	H17	1.093364
C6	C9	1.520114
C7	C10	1.520322
C7	H20	1.092054
C7	H19	1.091870
C9	H22	1.091219
C9	H23	1.090805
C9	H21	1.091201
C10	H26	1.090230
C10	H24	1.091769
C10	H25	1.091735
C11	H27	1.088741
C11	C12	1.514909
C11	H28	1.091080
C12	H31	1.091653
C12	H30	1.089181
C12	H29	1.089842

Solvation input


CPCM Dielectric	-0.01568272Eh
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	-882.67536646	Eh
Nuclear Repulsion	879.90134498	Eh
Electronic Energy	-1762.57671144	Eh
One Electron Energy	-2953.90008786	Eh
Two Electron Energy	1191.32337642	Eh
Potential Energy	-1762.32566964	Eh
Kinetic Energy	879.65030318	Eh
Virial Ratio	2.00343894
Dispersion correction	-0.012897689	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.73395	-7.90864	0.82531
y	-2.28451	1.20956	-1.07495
z	-1.70721	1.73985	0.03264
μ [Debye]			3.44573

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-882.67536646	Eh
Final Single Point Energy	-882.68826415
CPCM Dielectric	-0.01568272	Eh
Nuclear Repulsion	879.90134498	Eh
Dispersion correction	-0.012897689	Eh

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