octhilinone_CONF436_water

Title:	octhilinone_CONF436_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380023
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_CONF436_water
S	-2.135532	0.864821	1.024426
O	-3.161419	-0.581180	-2.293639
N	-2.280120	-0.290581	-0.203298
C	2.168726	-0.902627	-0.764534
C	0.801867	-0.761462	-0.104400
C	3.255418	-0.021704	-0.154130
C	-0.254012	-1.629912	-0.774724
C	3.636002	-0.404117	1.272149
C	-1.621762	-1.584724	-0.111397
C	4.707303	0.488863	1.892236
C	6.058126	0.419303	1.193909
C	-2.981037	0.126493	-1.303728
C	-3.446042	1.483366	-1.075779
C	-3.061186	1.978323	0.111980
H	2.069975	-0.658567	-1.826767
H	2.486433	-1.950341	-0.724733
H	0.504813	0.291494	-0.136876
H	0.863175	-1.030406	0.954676
H	2.929306	1.024446	-0.174735
H	4.140125	-0.074174	-0.794232
H	0.071544	-2.674051	-0.756696
H	-0.352934	-1.358850	-1.829435
H	3.980759	-1.444430	1.285330
H	2.749117	-0.372609	1.910948
H	-1.546849	-1.855401	0.943118
H	-2.288244	-2.316292	-0.567686
H	4.353540	1.524646	1.902080
H	4.835712	0.205973	2.940413
H	6.014295	0.793753	0.170403
H	6.804970	1.014695	1.721052
H	6.428070	-0.607468	1.152074
H	-4.036078	2.020816	-1.802335
H	-3.269325	2.956135	0.520767

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	1.692089
S1	C14	1.711514
O2	C12	1.230147
N3	C12	1.369738
N3	C9	1.454884
C4	C6	1.526276
C4	H16	1.095548
C4	H15	1.094375
C4	C5	1.524470
C5	H18	1.094409
C5	C7	1.522636
C5	H17	1.094537
C6	H19	1.095994
C6	H20	1.093248
C6	C8	1.524912
C7	H21	1.093864
C7	H22	1.093469
C7	C9	1.520784
C8	H23	1.096030
C8	H24	1.093445
C8	C10	1.526305
C9	H26	1.089766
C9	H25	1.091274
C10	H28	1.093248
C10	H27	1.094574
C10	C11	1.522242
C11	H30	1.090939
C11	H29	1.090733
C11	H31	1.092185
C12	C13	1.452341
C13	H32	1.079295
C13	C14	1.343082
C14	H33	1.080067

Solvation input


CPCM Dielectric	-0.02637429Eh
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	-958.85531082	Eh
Nuclear Repulsion	994.93240650	Eh
Electronic Energy	-1953.78771731	Eh
One Electron Energy	-3284.21063495	Eh
Two Electron Energy	1330.42291764	Eh
Potential Energy	-1914.37658095	Eh
Kinetic Energy	955.52127013	Eh
Virial Ratio	2.00348924
Dispersion correction	-0.012678960	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	34.69404	-33.97368	0.72036
y	-4.27566	5.21490	0.93924
z	4.48652	-2.50446	1.98206
μ [Debye]			5.86801

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.85531082	Eh
Final Single Point Energy	-958.86798978
CPCM Dielectric	-0.02637429	Eh
Nuclear Repulsion	994.9324065	Eh
Dispersion correction	-0.012678960	Eh

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