octhilinone_CONF543_water

Title:	octhilinone_CONF543_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379998
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_CONF543_water
S	-3.336512	-0.831749	-0.302217
O	-1.854185	2.621641	-0.081360
N	-2.257416	0.382589	0.177239
C	2.416089	-1.409862	-0.163990
C	1.323478	-0.832746	0.727385
C	3.673088	-1.832641	0.591801
C	0.062619	-0.475926	-0.048353
C	4.390083	-0.709268	1.339535
C	-1.031500	0.036578	0.875179
C	4.789216	0.485639	0.477794
C	5.698316	0.125404	-0.688247
C	-2.555045	1.633630	-0.294611
C	-3.795090	1.564509	-1.048593
C	-4.295864	0.321317	-1.127052
H	2.671924	-0.683278	-0.942129
H	2.017858	-2.281360	-0.692492
H	1.690241	0.059924	1.243272
H	1.076925	-1.557962	1.510421
H	4.365866	-2.301126	-0.112974
H	3.409120	-2.615493	1.309809
H	-0.297701	-1.355993	-0.589859
H	0.289334	0.285623	-0.799712
H	5.288873	-1.124480	1.806519
H	3.765095	-0.357136	2.165138
H	-0.704050	0.931893	1.403244
H	-1.267577	-0.705188	1.640319
H	3.895036	0.991016	0.100492
H	5.294705	1.217664	1.113166
H	6.591375	-0.401963	-0.346062
H	5.197982	-0.516729	-1.414836
H	6.029072	1.017643	-1.221532
H	-4.244987	2.435583	-1.500030
H	-5.196862	0.001608	-1.629289

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	1.711803
S1	N3	1.693795
O2	C12	1.229978
N3	C12	1.369792
N3	C9	1.452485
C4	C6	1.526437
C4	H15	1.094932
C4	H16	1.094263
C4	C5	1.523618
C5	H17	1.094310
C5	H18	1.095387
C5	C7	1.522779
C6	C8	1.528121
C6	H20	1.094565
C6	H19	1.093676
C7	H22	1.093571
C7	H21	1.094339
C7	C9	1.520746
C8	H23	1.094668
C8	C10	1.526338
C8	H24	1.093722
C9	H26	1.091507
C9	H25	1.089800
C10	H27	1.094221
C10	H28	1.093196
C10	C11	1.521803
C11	H30	1.091146
C11	H31	1.090818
C11	H29	1.092136
C12	C13	1.452921
C13	H32	1.079339
C13	C14	1.342556
C14	H33	1.079932

Solvation input


CPCM Dielectric	-0.02636733Eh
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	-958.85570559	Eh
Nuclear Repulsion	982.36522914	Eh
Electronic Energy	-1941.22093473	Eh
One Electron Energy	-3259.13356812	Eh
Two Electron Energy	1317.91263339	Eh
Potential Energy	-1914.37521644	Eh
Kinetic Energy	955.51951085	Eh
Virial Ratio	2.00349150
Dispersion correction	-0.012614732	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	37.45056	-38.27865	-0.82810
y	-6.50534	4.39408	-2.11127
z	2.67535	-2.89949	-0.22414
μ [Debye]			5.79253

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.85570559	Eh
Final Single Point Energy	-958.86832032
CPCM Dielectric	-0.02636733	Eh
Nuclear Repulsion	982.36522914	Eh
Dispersion correction	-0.012614732	Eh

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