octhilinone_CONF341_water

Title:	octhilinone_CONF341_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380046
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_CONF341_water
S	-1.194379	0.992689	-1.555831
O	-3.341906	-0.217257	1.287184
N	-1.947913	-0.118602	-0.524163
C	1.953848	-2.041552	0.718764
C	0.833778	-1.536109	-0.181552
C	3.352982	-1.695360	0.213888
C	-0.539129	-2.024225	0.260189
C	3.613098	-0.209613	-0.022722
C	-1.684693	-1.546724	-0.619690
C	3.417883	0.667514	1.207591
C	3.783110	2.121347	0.948683
C	-2.738412	0.443243	0.443271
C	-2.726647	1.886409	0.278005
C	-1.948819	2.293162	-0.738513
H	1.877786	-3.129294	0.812609
H	1.808901	-1.645977	1.728973
H	1.017287	-1.860124	-1.212274
H	0.852777	-0.442805	-0.198378
H	3.534564	-2.235557	-0.720449
H	4.089004	-2.075805	0.928959
H	-0.732034	-1.730579	1.295870
H	-0.557365	-3.117588	0.242814
H	2.974418	0.158419	-0.832588
H	4.640090	-0.091043	-0.382823
H	-2.608475	-2.057418	-0.349695
H	-1.494663	-1.790732	-1.666291
H	2.378880	0.613954	1.545810
H	4.024102	0.277840	2.031585
H	3.635020	2.738012	1.836237
H	4.828518	2.221107	0.650027
H	3.173083	2.546681	0.149103
H	-3.290673	2.545534	0.920062
H	-1.766169	3.305229	-1.069143

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	1.693257
S1	C14	1.711262
O2	C12	1.229900
N3	C12	1.369849
N3	C9	1.455315
C4	H15	1.094429
C4	H16	1.094537
C4	C6	1.527195
C4	C5	1.523351
C5	H17	1.095924
C5	C7	1.522585
C5	H18	1.093599
C6	C8	1.526790
C6	H19	1.094427
C6	H20	1.094437
C7	H22	1.093653
C7	H21	1.093652
C7	C9	1.521352
C8	H23	1.095099
C8	H24	1.094735
C8	C10	1.523526
C9	H26	1.091341
C9	H25	1.089531
C10	H27	1.093978
C10	H28	1.094675
C10	C11	1.521202
C11	H30	1.091799
C11	H31	1.091957
C11	H29	1.090852
C12	C13	1.452646
C13	H32	1.079263
C13	C14	1.343046
C14	H33	1.080258

Solvation input


CPCM Dielectric	-0.02603060Eh
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	-958.85529174	Eh
Nuclear Repulsion	1024.99568414	Eh
Electronic Energy	-1983.85097588	Eh
One Electron Energy	-3344.29604802	Eh
Two Electron Energy	1360.44507214	Eh
Potential Energy	-1914.37474031	Eh
Kinetic Energy	955.51944857	Eh
Virial Ratio	2.00349113
Dispersion correction	-0.013452750	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.81730	-25.40370	1.41360
y	-5.54216	6.25233	0.71017
z	5.48116	-7.10639	-1.62523
μ [Debye]			5.76490

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.85529174	Eh
Final Single Point Energy	-958.86874449
CPCM Dielectric	-0.0260306	Eh
Nuclear Repulsion	1024.99568414	Eh
Dispersion correction	-0.013452750	Eh

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