octhilinone_CONF316_water

Title:	octhilinone_CONF316_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380053
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_CONF316_water
S	-1.396962	0.819242	-1.571654
O	-2.030264	0.004714	2.045390
N	-1.722671	-0.141487	-0.216174
C	2.144707	-2.213475	-0.225871
C	0.765431	-1.902449	-0.798651
C	2.494937	-1.437567	1.046499
C	-0.389652	-2.205888	0.148133
C	2.248874	0.067945	0.982625
C	-1.714493	-1.597805	-0.289745
C	3.009514	0.796780	-0.117535
C	2.735941	2.293135	-0.109363
C	-1.816578	0.549590	0.963115
C	-1.633897	1.964818	0.695057
C	-1.402774	2.227880	-0.601950
H	2.890017	-2.005425	-0.998436
H	2.225710	-3.284456	-0.016686
H	0.623242	-2.465614	-1.725461
H	0.744887	-0.849763	-1.092381
H	3.548062	-1.618020	1.282753
H	1.932548	-1.844268	1.891646
H	-0.168899	-1.861943	1.160849
H	-0.530307	-3.287576	0.222979
H	2.521745	0.503995	1.948790
H	1.177593	0.269722	0.866755
H	-2.528748	-1.959374	0.337875
H	-1.961360	-1.888684	-1.311863
H	4.082521	0.615428	-0.001005
H	2.739857	0.390711	-1.096676
H	3.035311	2.747270	0.837309
H	3.275291	2.807372	-0.905884
H	1.671429	2.497495	-0.247960
H	-1.678908	2.711034	1.473320
H	-1.238175	3.190344	-1.063778

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	1.693048
S1	C14	1.710152
O2	C12	1.230395
N3	C12	1.370083
N3	C9	1.458198
C4	C5	1.525522
C4	H16	1.094221
C4	H15	1.093448
C4	C6	1.530889
C5	C7	1.524038
C5	H17	1.093778
C5	H18	1.093091
C6	C8	1.526825
C6	H19	1.094281
C6	H20	1.093600
C7	H22	1.093359
C7	H21	1.092073
C7	C9	1.522073
C8	H24	1.096259
C8	H23	1.094565
C8	C10	1.523196
C9	H26	1.090999
C9	H25	1.089794
C10	H28	1.093766
C10	C11	1.521180
C10	H27	1.094446
C11	H29	1.091810
C11	H31	1.092775
C11	H30	1.090772
C12	C13	1.451929
C13	H32	1.079147
C13	C14	1.343446
C14	H33	1.080146

Solvation input


CPCM Dielectric	-0.02607436Eh
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	-958.85398780	Eh
Nuclear Repulsion	1077.23558731	Eh
Electronic Energy	-2036.08957511	Eh
One Electron Energy	-3449.00341842	Eh
Two Electron Energy	1412.91384331	Eh
Potential Energy	-1914.37272887	Eh
Kinetic Energy	955.51874107	Eh
Virial Ratio	2.00349051
Dispersion correction	-0.016609635	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.10407	-20.49994	0.60413
y	-5.15046	5.60876	0.45831
z	1.43907	-3.59279	-2.15371
μ [Debye]			5.80371

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.8539878	Eh
Final Single Point Energy	-958.87059744
CPCM Dielectric	-0.02607436	Eh
Nuclear Repulsion	1077.23558731	Eh
Dispersion correction	-0.016609635	Eh

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