methiozolin_CONF63_octanol

Title:	methiozolin_CONF63_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/374949
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_CONF63_octanol
S	3.687993	2.501422	-0.813921
F	-4.699879	0.142456	-1.256653
F	-1.483468	-3.253387	-1.113843
O	0.506633	0.272856	2.134350
O	-1.582272	0.388792	-0.805271
N	1.855451	0.373849	1.945726
C	-0.214970	0.935528	1.064732
C	0.877216	1.684776	0.298268
C	-0.832358	-0.187770	0.236042
C	2.107941	1.128861	0.947768
C	-1.257875	1.846553	1.680466
C	3.454967	1.424990	0.519422
C	4.658296	0.974498	1.016841
C	-2.027432	-0.533608	-1.773683
C	-3.044040	-1.508229	-1.235647
C	5.753757	1.518685	0.295318
C	4.827806	0.035907	2.165004
C	5.382704	2.353713	-0.713638
C	-4.354366	-1.122086	-0.981931
C	-2.738826	-2.824510	-0.917928
C	-5.316833	-1.970288	-0.474928
C	-3.658948	-3.718432	-0.404981
C	-4.954545	-3.278028	-0.187534
H	0.820975	2.768497	0.436063
H	0.848147	1.492313	-0.776023
H	-1.461558	-0.808996	0.887270
H	-0.033326	-0.827628	-0.164803
H	-0.787053	2.579713	2.336189
H	-1.796669	2.393130	0.907182
H	-1.987866	1.282709	2.263880
H	-1.181899	-1.076500	-2.207777
H	-2.468120	0.055816	-2.578279
H	6.784803	1.288345	0.526573
H	4.431412	0.453995	3.091159
H	4.307843	-0.907830	1.997420
H	5.882389	-0.184488	2.322217
H	6.021298	2.887256	-1.401473
H	-6.325329	-1.615683	-0.308167
H	-3.365131	-4.734675	-0.178398
H	-5.691497	-3.960955	0.212714

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	C18	1.704089
S1	C12	1.729396
F2	C19	1.339372
F3	C20	1.340985
O4	N6	1.365682
O4	C7	1.450492
O5	C9	1.406815
O5	C14	1.409543
N6	C10	1.276603
C7	C8	1.530265
C7	C9	1.526333
C7	C11	1.515502
C8	C10	1.498525
C8	H24	1.093893
C8	H25	1.091782
C9	H26	1.098140
C9	H27	1.099339
C10	C12	1.444179
C11	H28	1.090491
C11	H29	1.089502
C11	H30	1.091411
C12	C13	1.377813
C13	C17	1.492637
C13	C16	1.420130
C14	H31	1.094575
C14	H32	1.090413
C14	C15	1.507601
C15	C20	1.388055
C15	C19	1.389400
C16	H33	1.081476
C16	C18	1.361229
C17	H35	1.090452
C17	H36	1.088777
C17	H34	1.090729
C18	H37	1.079624
C19	C21	1.379435
C20	C22	1.381606
C21	C23	1.387095
C21	H38	1.081951
C22	C23	1.385572
C22	H39	1.081859
C23	H40	1.081520

Solvation input


CPCM Dielectric	-0.02377886Eh
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	-1461.19507969	Eh
Nuclear Repulsion	2033.91284678	Eh
Electronic Energy	-3495.10792648	Eh
One Electron Energy	-6045.91918760	Eh
Two Electron Energy	2550.81126112	Eh
Potential Energy	-2917.33205599	Eh
Kinetic Energy	1456.13697629	Eh
Virial Ratio	2.00347365
Dispersion correction	-0.018768172	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.47186	-9.75520	-0.28334
y	3.87732	-4.11805	-0.24072
z	9.02550	-9.97590	-0.95040
μ [Debye]			2.59399

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1461.19507969	Eh
Final Single Point Energy	-1461.21384787
CPCM Dielectric	-0.02377886	Eh
Nuclear Repulsion	2033.91284678	Eh
Dispersion correction	-0.018768172	Eh

Report data

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