octhilinone_CONF27_water

Title:	octhilinone_CONF27_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380064
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_CONF27_water
S	-3.053996	-0.256719	-1.109615
O	-0.991949	1.207971	1.682193
N	-2.083030	-0.243914	0.278644
C	1.523583	-1.168054	0.388998
C	0.490841	-1.522010	-0.673486
C	2.753466	-0.480228	-0.190822
C	-0.721095	-2.279251	-0.144187
C	3.765412	-0.086853	0.878341
C	-1.593584	-1.496624	0.828748
C	5.049844	0.531762	0.334991
C	4.840915	1.845557	-0.405026
C	-1.709474	1.005498	0.704721
C	-2.308564	1.996709	-0.173661
C	-3.035445	1.454684	-1.163114
H	1.829481	-2.079617	0.914244
H	1.079390	-0.514599	1.145500
H	0.967319	-2.138940	-1.440923
H	0.165960	-0.611111	-1.188154
H	2.433326	0.405497	-0.748608
H	3.233270	-1.142319	-0.920550
H	-0.396837	-3.184549	0.376205
H	-1.331138	-2.625226	-0.984005
H	4.021923	-0.974456	1.465615
H	3.295421	0.612387	1.578964
H	-1.045149	-1.239162	1.732913
H	-2.443185	-2.105445	1.143059
H	5.738370	0.698992	1.167634
H	5.545787	-0.185362	-0.326504
H	4.237874	1.719531	-1.305185
H	4.336680	2.579411	0.227481
H	5.792657	2.279669	-0.714553
H	-2.166615	3.056323	-0.025787
H	-3.581275	1.965940	-1.942447

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	1.712339
S1	N3	1.694167
O2	C12	1.229345
N3	C12	1.371902
N3	C9	1.453084
C4	C6	1.523781
C4	H15	1.095630
C4	H16	1.093895
C4	C5	1.523389
C5	H17	1.093889
C5	H18	1.095522
C5	C7	1.523929
C6	H19	1.094588
C6	C8	1.523774
C6	H20	1.095938
C7	H21	1.093396
C7	H22	1.094141
C7	C9	1.523268
C8	H23	1.094773
C8	C10	1.525673
C8	H24	1.095765
C9	H25	1.088385
C9	H26	1.091456
C10	H27	1.093311
C10	C11	1.522279
C10	H28	1.094441
C11	H30	1.092181
C11	H31	1.090905
C11	H29	1.090792
C12	C13	1.453603
C13	H32	1.079258
C13	C14	1.342075
C14	H33	1.080126

Solvation input


CPCM Dielectric	-0.02467300Eh
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	-958.85564369	Eh
Nuclear Repulsion	1018.45492333	Eh
Electronic Energy	-1977.31056703	Eh
One Electron Energy	-3331.77293652	Eh
Two Electron Energy	1354.46236949	Eh
Potential Energy	-1914.37597996	Eh
Kinetic Energy	955.52033627	Eh
Virial Ratio	2.00349057
Dispersion correction	-0.013450354	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	30.00038	-31.08568	-1.08530
y	-3.39245	2.49665	-0.89580
z	0.20148	-1.96004	-1.75856
μ [Debye]			5.72489

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.85564369	Eh
Final Single Point Energy	-958.86909405
CPCM Dielectric	-0.024673	Eh
Nuclear Repulsion	1018.45492333	Eh
Dispersion correction	-0.013450354	Eh

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