octhilinone_CONF263_water

Title:	octhilinone_CONF263_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380066
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_CONF263_water
S	-2.094793	0.160504	1.179673
O	-1.120422	0.542647	-2.433628
N	-1.815146	-0.303147	-0.425619
C	1.587874	-1.948931	0.520873
C	0.191879	-2.564467	0.459713
C	1.594266	-0.427968	0.441407
C	-0.517511	-2.387805	-0.893679
C	2.987993	0.180033	0.522314
C	-1.873768	-1.700296	-0.834493
C	2.972350	1.701060	0.441596
C	4.361609	2.316389	0.500286
C	-1.388092	0.707407	-1.243456
C	-1.328124	1.939732	-0.478075
C	-1.673124	1.775282	0.809752
H	2.201188	-2.360486	-0.288250
H	2.069509	-2.259639	1.453186
H	-0.409298	-2.141877	1.270649
H	0.268750	-3.629826	0.685702
H	0.975114	-0.021272	1.248763
H	1.128744	-0.101663	-0.493548
H	-0.692816	-3.364004	-1.350554
H	0.120305	-1.848299	-1.597576
H	3.606919	-0.219893	-0.288487
H	3.472004	-0.130070	1.454951
H	-2.541351	-2.223674	-0.148632
H	-2.353268	-1.731281	-1.813031
H	2.475475	2.007067	-0.484173
H	2.360648	2.098951	1.257011
H	4.985775	1.965820	-0.323806
H	4.320430	3.404747	0.440039
H	4.871672	2.058302	1.430226
H	-1.028882	2.879036	-0.916489
H	-1.713292	2.526582	1.584210

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	1.694148
S1	C14	1.709431
O2	C12	1.230976
N3	C12	1.368376
N3	C9	1.456928
C4	H16	1.094404
C4	H15	1.095542
C4	C6	1.523051
C4	C5	1.526901
C5	H18	1.091774
C5	H17	1.094355
C5	C7	1.538218
C6	C8	1.522723
C6	H20	1.094224
C6	H19	1.095707
C7	C9	1.521711
C7	H22	1.092404
C7	H21	1.091985
C8	C10	1.523248
C8	H24	1.095556
C8	H23	1.095632
C9	H25	1.090870
C9	H26	1.090145
C10	C11	1.520564
C10	H28	1.094257
C10	H27	1.094337
C11	H31	1.091587
C11	H30	1.090802
C11	H29	1.091609
C12	C13	1.451905
C13	C14	1.343342
C13	H32	1.078909
C14	H33	1.079746

Solvation input


CPCM Dielectric	-0.02596530Eh
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	-958.85272664	Eh
Nuclear Repulsion	1059.64588468	Eh
Electronic Energy	-2018.49861132	Eh
One Electron Energy	-3413.89226164	Eh
Two Electron Energy	1395.39365032	Eh
Potential Energy	-1914.37033674	Eh
Kinetic Energy	955.51761010	Eh
Virial Ratio	2.00349038
Dispersion correction	-0.015554921	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.92278	-23.36310	-0.44032
y	-3.02774	2.76255	-0.26519
z	2.93617	-0.69448	2.24169
μ [Debye]			5.84580

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.85272664	Eh
Final Single Point Energy	-958.86828156
CPCM Dielectric	-0.0259653	Eh
Nuclear Repulsion	1059.64588468	Eh
Dispersion correction	-0.015554921	Eh

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