octhilinone_CONF5_octanol

Title:	octhilinone_CONF5_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380164
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_CONF5_octanol
S	-2.655630	0.177043	-1.220464
O	-0.727235	0.612858	1.986827
N	-1.868921	-0.282953	0.208154
C	1.468387	-1.855946	0.512013
C	0.558279	-1.794897	-0.709560
C	2.818318	-1.172235	0.312748
C	-0.815250	-2.420446	-0.496636
C	2.730869	0.338906	0.123409
C	-1.693833	-1.691263	0.515070
C	4.097112	1.011929	0.077216
C	4.011180	2.516021	-0.132573
C	-1.335239	0.756183	0.933088
C	-1.627893	2.002322	0.239073
C	-2.314008	1.825813	-0.899628
H	1.634027	-2.906311	0.772840
H	0.975363	-1.402969	1.376359
H	1.047367	-2.310507	-1.541771
H	0.433387	-0.759636	-1.040583
H	3.336620	-1.618932	-0.543310
H	3.446250	-1.380955	1.185078
H	-0.711555	-3.452341	-0.148561
H	-1.339438	-2.483200	-1.455136
H	2.136619	0.771242	0.936525
H	2.190728	0.574182	-0.799281
H	-1.264189	-1.733735	1.514368
H	-2.673499	-2.169851	0.575676
H	4.636473	0.804000	1.006861
H	4.694834	0.565797	-0.724202
H	3.519779	2.759744	-1.076986
H	3.441910	2.997378	0.665541
H	5.000402	2.976629	-0.151546
H	-1.312576	2.960387	0.624108
H	-2.655624	2.582100	-1.591546

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	1.694537
S1	C14	1.714084
O2	C12	1.224980
N3	C12	1.374827
N3	C9	1.451961
C4	H16	1.093323
C4	C6	1.526264
C4	H15	1.094867
C4	C5	1.524554
C5	H18	1.094047
C5	C7	1.524215
C5	H17	1.094366
C6	H20	1.094907
C6	H19	1.095906
C6	C8	1.525465
C7	H21	1.093945
C7	H22	1.094273
C7	C9	1.525505
C8	H24	1.094744
C8	C10	1.523717
C8	H23	1.095995
C9	H25	1.088574
C9	H26	1.092000
C10	H27	1.094708
C10	C11	1.521081
C10	H28	1.094795
C11	H31	1.091366
C11	H29	1.092150
C11	H30	1.092135
C12	C13	1.456079
C13	H32	1.079613
C13	C14	1.341100
C14	H33	1.080473

Solvation input


CPCM Dielectric	-0.01888994Eh
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	-958.86421866	Eh
Nuclear Repulsion	1044.25920808	Eh
Electronic Energy	-2003.12342674	Eh
One Electron Energy	-3383.37432684	Eh
Two Electron Energy	1380.25090010	Eh
Potential Energy	-1914.37336397	Eh
Kinetic Energy	955.50914531	Eh
Virial Ratio	2.00351129
Dispersion correction	-0.014533090	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	25.06413	-25.99942	-0.93529
y	-3.23023	2.98567	-0.24457
z	-0.39515	-1.42260	-1.81775
μ [Debye]			5.23315

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.86421866	Eh
Final Single Point Energy	-958.87875175
CPCM Dielectric	-0.01888994	Eh
Nuclear Repulsion	1044.25920808	Eh
Dispersion correction	-0.014533090	Eh

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