octhilinone_CONF167_water

Title:	octhilinone_CONF167_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380097
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_CONF167_water
S	-2.655757	-0.381799	-1.599222
O	-2.423244	1.281486	1.768445
N	-2.348947	-0.238243	0.060263
C	2.014365	-1.480144	-0.287205
C	0.496325	-1.394863	-0.418320
C	2.671778	-0.206365	0.231557
C	-0.226828	-1.238964	0.914117
C	4.192391	-0.291291	0.248024
C	-1.742008	-1.326123	0.813664
C	4.861913	0.975894	0.764095
C	6.379728	0.879934	0.775037
C	-2.611913	0.997735	0.585916
C	-3.133206	1.853174	-0.465770
C	-3.199555	1.238697	-1.658740
H	2.434983	-1.717720	-1.269176
H	2.277336	-2.319130	0.365951
H	0.133423	-2.301637	-0.912831
H	0.247644	-0.562905	-1.084208
H	2.316418	0.017277	1.242213
H	2.362083	0.638544	-0.393670
H	0.045238	-0.299312	1.400014
H	0.088895	-2.038100	1.591658
H	4.554967	-0.505127	-0.763494
H	4.502090	-1.141094	0.866294
H	-2.188451	-1.314518	1.807728
H	-2.043265	-2.267199	0.350482
H	4.553928	1.825082	0.146433
H	4.501547	1.189757	1.774926
H	6.772602	0.700737	-0.227555
H	6.837679	1.797076	1.147779
H	6.720301	0.060871	1.411329
H	-3.428749	2.875329	-0.286320
H	-3.545633	1.648903	-2.595958

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	C14	1.710341
S1	N3	1.693703
O2	C12	1.230644
N3	C12	1.368614
N3	C9	1.455840
C4	C5	1.526076
C4	C6	1.524408
C4	H15	1.094362
C4	H16	1.095292
C5	H17	1.094750
C5	H18	1.094259
C5	C7	1.524022
C6	C8	1.523072
C6	H19	1.094405
C6	H20	1.095760
C7	H21	1.092274
C7	C9	1.521006
C7	H22	1.094240
C8	H24	1.095599
C8	H23	1.095608
C8	C10	1.523268
C9	H25	1.089775
C9	H26	1.091292
C10	C11	1.520885
C10	H28	1.094249
C10	H27	1.094295
C11	H31	1.091660
C11	H30	1.090782
C11	H29	1.091628
C12	C13	1.452434
C13	H32	1.079050
C13	C14	1.343563
C14	H33	1.080008

Solvation input


CPCM Dielectric	-0.02674589Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-958.85659623	Eh
Nuclear Repulsion	991.60025597	Eh
Electronic Energy	-1950.45685220	Eh
One Electron Energy	-3277.70951297	Eh
Two Electron Energy	1327.25266077	Eh
Potential Energy	-1914.37763941	Eh
Kinetic Energy	955.52104318	Eh
Virial Ratio	2.00349082
Dispersion correction	-0.012454050	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	35.11134	-35.14154	-0.03020
y	-3.56134	2.59494	-0.96640
z	4.31835	-6.41330	-2.09495
μ [Debye]			5.86471

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.85659623	Eh
Final Single Point Energy	-958.86905028
CPCM Dielectric	-0.02674589	Eh
Nuclear Repulsion	991.60025597	Eh
Dispersion correction	-0.012454050	Eh

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