octhilinone_CONF58_water

Title:	octhilinone_CONF58_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379989
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_CONF58_water
S	-3.342733	0.026003	1.029795
O	-2.820329	0.539875	-2.664258
N	-2.599340	-0.132404	-0.483762
C	2.328054	-0.022302	0.456934
C	1.156694	-0.764787	-0.171956
C	3.661532	-0.731514	0.263125
C	-0.168631	-0.040262	0.019030
C	4.831792	0.011511	0.893553
C	-1.321516	-0.813361	-0.601312
C	6.169039	-0.691286	0.700180
C	7.329167	0.059801	1.334723
C	-3.234165	0.523292	-1.506289
C	-4.434262	1.152725	-0.982490
C	-4.593489	0.967018	0.337638
H	2.139762	0.110433	1.527722
H	2.387718	0.985531	0.032268
H	1.089717	-1.769521	0.258493
H	1.344530	-0.903028	-1.241837
H	3.849797	-0.863492	-0.807948
H	3.601773	-1.740198	0.686405
H	-0.117831	0.955130	-0.430965
H	-0.350933	0.106278	1.088338
H	4.644176	0.142288	1.965059
H	4.889796	1.021203	0.472075
H	-1.407621	-1.805508	-0.153281
H	-1.150120	-0.964671	-1.666624
H	6.112657	-1.699814	1.121370
H	6.358755	-0.820636	-0.369788
H	7.186259	0.174612	2.411041
H	8.275940	-0.460631	1.183907
H	7.433668	1.060278	0.910313
H	-5.110753	1.714511	-1.607935
H	-5.393161	1.330816	0.965741

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	1.693688
S1	C14	1.711427
O2	C12	1.229808
N3	C9	1.452706
N3	C12	1.370584
C4	C6	1.522730
C4	H16	1.095275
C4	H15	1.095290
C4	C5	1.522784
C5	H18	1.095006
C5	C7	1.522465
C5	H17	1.095109
C6	C8	1.522838
C6	H20	1.095528
C6	H19	1.095472
C7	H22	1.094590
C7	C9	1.520411
C7	H21	1.093564
C8	H24	1.095667
C8	H23	1.095640
C8	C10	1.523006
C9	H25	1.092017
C9	H26	1.089569
C10	H27	1.094399
C10	H28	1.094329
C10	C11	1.520748
C11	H29	1.091817
C11	H31	1.091787
C11	H30	1.090859
C12	C13	1.452854
C13	C14	1.342601
C13	H32	1.079085
C14	H33	1.079971

Solvation input


CPCM Dielectric	-0.02630347Eh
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	-958.85868897	Eh
Nuclear Repulsion	950.10759574	Eh
Electronic Energy	-1908.96628472	Eh
One Electron Energy	-3194.53309024	Eh
Two Electron Energy	1285.56680552	Eh
Potential Energy	-1914.38238419	Eh
Kinetic Energy	955.52369522	Eh
Virial Ratio	2.00349023
Dispersion correction	-0.011166859	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	43.13877	-43.38458	-0.24581
y	-3.20549	2.97303	-0.23246
z	5.96922	-3.70953	2.25969
μ [Debye]			5.80770

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.85868897	Eh
Final Single Point Energy	-958.86985583
CPCM Dielectric	-0.02630347	Eh
Nuclear Repulsion	950.10759574	Eh
Dispersion correction	-0.011166859	Eh

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