methiozolin_CONF243_octanol

Title:	methiozolin_CONF243_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/374987
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H17F2NO2S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

40
methiozolin_CONF243_octanol
S	2.889351	0.658304	-1.109865
F	-3.884891	-2.235482	0.551301
F	-0.461647	-0.626824	-2.204835
O	-0.475647	2.362300	1.983770
O	-1.765096	0.758529	0.096000
N	0.582433	1.499483	1.968265
C	-0.759640	2.847046	0.645775
C	0.483211	2.439578	-0.147753
C	-2.009582	2.139967	0.146474
C	1.128267	1.490773	0.814300
C	-0.986247	4.342868	0.714197
C	2.270702	0.662224	0.504271
C	2.990952	-0.182757	1.319958
C	-2.703131	0.045012	-0.675034
C	-2.203609	-1.360720	-0.824268
C	4.043575	-0.818190	0.608834
C	2.724715	-0.423036	2.769067
C	4.108152	-0.461916	-0.703592
C	-2.796317	-2.448410	-0.200609
C	-1.070637	-1.643239	-1.578603
C	-2.324927	-3.742255	-0.318359
C	-0.551850	-2.912632	-1.726915
C	-1.194040	-3.963707	-1.087653
H	1.145918	3.286611	-0.348346
H	0.243475	1.981605	-1.108658
H	-2.256020	2.535679	-0.848594
H	-2.859892	2.368460	0.804657
H	-1.178968	4.742594	-0.281786
H	-1.841336	4.590871	1.344954
H	-0.107706	4.850589	1.112911
H	-2.821894	0.504056	-1.664790
H	-3.693143	0.058856	-0.207934
H	4.727501	-1.519179	1.067789
H	1.735763	-0.854766	2.930903
H	3.462349	-1.109000	3.184059
H	2.761315	0.501274	3.347207
H	4.812272	-0.800327	-1.449012
H	-2.830936	-4.555683	0.184360
H	0.332193	-3.075877	-2.328783
H	-0.807569	-4.968486	-1.192432

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	C12	1.728634
S1	C18	1.704531
F2	C19	1.340037
F3	C20	1.340200
O4	N6	1.365367
O4	C7	1.451159
O5	C9	1.403813
O5	C14	1.408371
N6	C10	1.276576
C7	C9	1.520400
C7	C11	1.514436
C7	C8	1.529835
C8	H24	1.094021
C8	H25	1.091124
C8	C10	1.497289
C9	H27	1.099291
C9	H26	1.098854
C10	C12	1.444911
C11	H29	1.091117
C11	H28	1.090369
C11	H30	1.090224
C12	C13	1.377715
C13	C16	1.420383
C13	C17	1.492827
C14	H32	1.094759
C14	C15	1.499292
C14	H31	1.097471
C15	C20	1.390131
C15	C19	1.386839
C16	H33	1.081564
C16	C18	1.361456
C17	H35	1.089435
C17	H34	1.091150
C17	H36	1.090841
C18	H37	1.079795
C19	C21	1.382067
C20	C22	1.379310
C21	H38	1.081867
C21	C23	1.385554
C22	C23	1.387740
C22	H39	1.081862
C23	H40	1.081628

Solvation input


CPCM Dielectric	-0.02860018Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1461.19452762	Eh
Nuclear Repulsion	2151.57149501	Eh
Electronic Energy	-3612.76602263	Eh
One Electron Energy	-6282.42572402	Eh
Two Electron Energy	2669.65970139	Eh
Potential Energy	-2917.33889417	Eh
Kinetic Energy	1456.14436655	Eh
Virial Ratio	2.00346817
Dispersion correction	-0.019931626	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.81132	-4.67517	0.13615
y	10.76584	-10.97794	-0.21211
z	5.80623	-7.65745	-1.85122
μ [Debye]			4.74885

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1461.19452762	Eh
Final Single Point Energy	-1461.21445925
CPCM Dielectric	-0.02860018	Eh
Nuclear Repulsion	2151.57149501	Eh
Dispersion correction	-0.019931626	Eh

Report data

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