octhilinone_CONF596_water

Title:	octhilinone_CONF596_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379984
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_CONF596_water
S	-1.791187	0.737666	-1.614725
O	-2.266555	-0.078953	2.026648
N	-1.914195	-0.225502	-0.228275
C	2.276823	-1.792728	-0.309430
C	0.856559	-1.511379	-0.792435
C	2.642810	-1.129926	1.018913
C	-0.221297	-2.004971	0.163316
C	2.409067	0.378799	1.071086
C	-1.637407	-1.654903	-0.267828
C	3.136605	1.184739	-0.001975
C	4.650773	1.039462	0.042030
C	-2.165200	0.464599	0.927644
C	-2.290345	1.877038	0.612614
C	-2.112082	2.142449	-0.692218
H	2.978219	-1.471566	-1.085026
H	2.417815	-2.873613	-0.212694
H	0.710764	-1.985956	-1.767590
H	0.744389	-0.437822	-0.968141
H	3.691842	-1.347849	1.238042
H	2.077657	-1.594799	1.831520
H	-0.057020	-1.618017	1.171519
H	-0.165239	-3.094357	0.243348
H	2.717271	0.743301	2.056061
H	1.335652	0.587191	1.005377
H	-2.365218	-2.145198	0.378503
H	-1.835467	-2.011674	-1.279738
H	2.773461	0.904128	-0.995010
H	2.874861	2.239179	0.119864
H	4.972116	0.019772	-0.176246
H	5.130813	1.690949	-0.689466
H	5.045634	1.304002	1.025262
H	-2.503274	2.619729	1.366102
H	-2.154057	3.102767	-1.185146

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	1.692651
S1	C14	1.710967
O2	C12	1.230257
N3	C12	1.369449
N3	C9	1.456490
C4	C5	1.526303
C4	C6	1.528970
C4	H15	1.093915
C4	H16	1.094326
C5	C7	1.522783
C5	H17	1.094261
C5	H18	1.093608
C6	C8	1.527615
C6	H19	1.093607
C6	H20	1.093542
C7	H22	1.093759
C7	H21	1.092334
C7	C9	1.521118
C8	H24	1.095429
C8	H23	1.094544
C8	C10	1.526536
C9	H26	1.091089
C9	H25	1.089882
C10	C11	1.521758
C10	H27	1.093954
C10	H28	1.093251
C11	H31	1.092081
C11	H30	1.090853
C11	H29	1.091180
C12	C13	1.452546
C13	H32	1.079200
C13	C14	1.343431
C14	H33	1.080255

Solvation input


CPCM Dielectric	-0.02613775Eh
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	-958.85358483	Eh
Nuclear Repulsion	1049.88126771	Eh
Electronic Energy	-2008.73485253	Eh
One Electron Energy	-3394.31658053	Eh
Two Electron Energy	1385.58172800	Eh
Potential Energy	-1914.37108554	Eh
Kinetic Energy	955.51750071	Eh
Virial Ratio	2.00349139
Dispersion correction	-0.015068819	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.74673	-26.31396	0.43277
y	-5.20543	5.73353	0.52810
z	1.95414	-4.13147	-2.17733
μ [Debye]			5.80007

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.85358483	Eh
Final Single Point Energy	-958.86865365
CPCM Dielectric	-0.02613775	Eh
Nuclear Repulsion	1049.88126771	Eh
Dispersion correction	-0.015068819	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License