methiozolin_CONF74_octanol

Title:	methiozolin_CONF74_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/374942
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_CONF74_octanol
S	3.704862	0.997003	-0.875033
F	-4.768679	-1.466578	0.458197
F	-1.334134	-1.124369	-2.701937
O	-0.108155	1.529365	2.125578
O	-2.081458	0.990979	-0.837732
N	1.228183	1.260200	2.175077
C	-0.535425	1.784048	0.763913
C	0.702522	1.459387	-0.078385
C	-1.692497	0.828934	0.503861
C	1.718562	1.223102	0.997190
C	-0.947684	3.240810	0.661019
C	3.117919	0.960182	0.750886
C	4.127484	0.672853	1.643456
C	-3.239539	0.279216	-1.197720
C	-3.065316	-1.216863	-1.132148
C	5.369189	0.488015	0.979371
C	3.969034	0.561421	3.123626
C	5.292636	0.633018	-0.371911
C	-3.828370	-2.034045	-0.310723
C	-2.104919	-1.868299	-1.896399
C	-3.680092	-3.406468	-0.247970
C	-1.910709	-3.233964	-1.875372
C	-2.712189	-4.000450	-1.041234
H	0.983007	2.282928	-0.739020
H	0.582072	0.569932	-0.702902
H	-2.524872	1.051890	1.186331
H	-1.365653	-0.199903	0.706866
H	-1.300530	3.475607	-0.342738
H	-1.749818	3.473289	1.363215
H	-0.103942	3.898490	0.876099
H	-3.475574	0.577743	-2.220711
H	-4.087667	0.584322	-0.577130
H	6.288259	0.255139	1.499833
H	3.240822	-0.203906	3.395580
H	4.918463	0.303476	3.591085
H	3.619331	1.495851	3.564625
H	6.089653	0.543489	-1.094797
H	-4.308257	-3.993316	0.408978
H	-1.152902	-3.688453	-2.499509
H	-2.580367	-5.073571	-1.010944

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	1.729009
S1	C18	1.704888
F2	C19	1.340686
F3	C20	1.340311
O4	N6	1.364074
O4	C7	1.449674
O5	C14	1.406183
O5	C9	1.406208
N6	C10	1.276427
C7	C11	1.517465
C7	C8	1.532117
C7	C9	1.522723
C8	H24	1.092397
C8	C10	1.498342
C8	H25	1.093462
C9	H27	1.098428
C9	H26	1.099237
C10	C12	1.444989
C11	H30	1.091193
C11	H28	1.089568
C11	H29	1.091121
C12	C13	1.377846
C13	C17	1.492792
C13	C16	1.420213
C14	H32	1.094323
C14	H31	1.091486
C14	C15	1.507616
C15	C20	1.389536
C15	C19	1.387363
C16	H33	1.081574
C16	C18	1.361194
C17	H34	1.090861
C17	H35	1.089252
C17	H36	1.090840
C18	H37	1.079729
C19	C21	1.381835
C20	C22	1.379565
C21	H38	1.081925
C21	C23	1.385250
C22	H39	1.081840
C22	C23	1.387681
C23	H40	1.081611

Solvation input


CPCM Dielectric	-0.02347794Eh
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	-1461.19413837	Eh
Nuclear Repulsion	2060.40698759	Eh
Electronic Energy	-3521.60112596	Eh
One Electron Energy	-6098.90931292	Eh
Two Electron Energy	2577.30818696	Eh
Potential Energy	-2917.33556153	Eh
Kinetic Energy	1456.14142316	Eh
Virial Ratio	2.00346993
Dispersion correction	-0.018955834	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.60940	-8.50389	0.10551
y	7.33259	-8.35152	-1.01893
z	8.95166	-9.97373	-1.02207
μ [Debye]			3.67813

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1461.19413837	Eh
Final Single Point Energy	-1461.21309421
CPCM Dielectric	-0.02347794	Eh
Nuclear Repulsion	2060.40698759	Eh
Dispersion correction	-0.018955834	Eh

Report data

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