octhilinone_CONF202_octanol

Title:	octhilinone_CONF202_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380230
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C11H19NOS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

33
octhilinone_CONF202_octanol
S	-2.319841	1.075668	-1.531594
O	-3.302370	-1.079081	1.389501
N	-2.343173	-0.284922	-0.526207
C	2.074456	-0.477590	0.363797
C	0.737324	-0.354230	-0.357255
C	3.032481	0.656942	0.019178
C	-0.219417	-1.491379	-0.027542
C	4.341418	0.642291	0.802852
C	-1.525748	-1.454767	-0.806548
C	5.228430	-0.568792	0.537055
C	6.562447	-0.484709	1.263816
C	-3.172034	-0.184575	0.561968
C	-3.830105	1.112757	0.526214
C	-3.461599	1.861462	-0.525083
H	2.526823	-1.442530	0.114873
H	1.903272	-0.492007	1.446142
H	0.911481	-0.326794	-1.439037
H	0.282354	0.606104	-0.095547
H	2.527170	1.611329	0.199897
H	3.251789	0.632753	-1.054210
H	-0.436869	-1.503325	1.043879
H	0.258143	-2.449483	-0.254101
H	4.123153	0.702943	1.875106
H	4.904765	1.549520	0.560628
H	-2.128338	-2.334156	-0.576820
H	-1.331181	-1.485609	-1.880279
H	4.715215	-1.486060	0.838436
H	5.403980	-0.659404	-0.539977
H	7.128574	0.397554	0.957434
H	6.423059	-0.423819	2.345370
H	7.185094	-1.358359	1.064164
H	-4.539999	1.419431	1.279513
H	-3.798436	2.855409	-0.781717

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	N3	1.691908
S1	C14	1.712935
O2	C12	1.225536
N3	C12	1.371570
N3	C9	1.454411
C4	H15	1.094399
C4	H16	1.095893
C4	C6	1.524381
C4	C5	1.524157
C5	H17	1.096055
C5	C7	1.522226
C5	H18	1.094409
C6	H20	1.095830
C6	H19	1.094922
C6	C8	1.525672
C7	H22	1.094238
C7	H21	1.093330
C7	C9	1.521411
C8	H24	1.095033
C8	H23	1.095923
C8	C10	1.524520
C9	H26	1.091653
C9	H25	1.090511
C10	H27	1.093435
C10	H28	1.095001
C10	C11	1.521464
C11	H30	1.092198
C11	H31	1.091244
C11	H29	1.092134
C12	C13	1.455131
C13	H32	1.079564
C13	C14	1.342230
C14	H33	1.080394

Solvation input


CPCM Dielectric	-0.02079716Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
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	-958.86542354	Eh
Nuclear Repulsion	984.11041266	Eh
Electronic Energy	-1942.97583620	Eh
One Electron Energy	-3262.62558956	Eh
Two Electron Energy	1319.64975336	Eh
Potential Energy	-1914.37956522	Eh
Kinetic Energy	955.51414168	Eh
Virial Ratio	2.00350731
Dispersion correction	-0.012378778	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	37.14287	-36.53994	0.60294
y	-3.98399	5.22838	1.24439
z	4.91459	-6.49900	-1.58440
μ [Debye]			5.34526

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.86542354	Eh
Final Single Point Energy	-958.87780232
CPCM Dielectric	-0.02079716	Eh
Nuclear Repulsion	984.11041266	Eh
Dispersion correction	-0.012378778	Eh

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