methiozolin_CONF161_water

Title:	methiozolin_CONF161_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/374909
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_CONF161_water
S	3.991348	1.861526	-0.631264
F	-1.048265	-3.052084	-0.631105
F	-4.423156	0.043732	-1.578238
O	-0.247732	0.981384	1.612103
O	-0.825001	0.072034	-1.002963
N	1.061010	0.598424	1.674614
C	-0.475736	1.896330	0.505343
C	0.923433	2.116821	-0.076721
C	-1.435015	1.215468	-0.452636
C	1.738027	1.186791	0.764109
C	-1.098079	3.165547	1.052433
C	3.157629	0.978735	0.598969
C	4.015325	0.155058	1.294894
C	-1.664114	-0.640282	-1.888135
C	-2.685741	-1.471031	-1.156500
C	5.344919	0.260032	0.806491
C	3.633349	-0.745317	2.422527
C	5.479938	1.137177	-0.225978
C	-2.325063	-2.657469	-0.530159
C	-4.015952	-1.102562	-1.013863
C	-3.206077	-3.450087	0.175367
C	-4.943834	-1.851767	-0.316054
C	-4.525389	-3.032392	0.276849
H	1.258900	3.149928	0.047172
H	0.991940	1.880306	-1.140296
H	-1.716412	1.924307	-1.242177
H	-2.350073	0.959182	0.097696
H	-0.441893	3.629720	1.788857
H	-1.257512	3.883337	0.247664
H	-2.062031	2.968477	1.523544
H	-1.016418	-1.286613	-2.480677
H	-2.156622	0.038470	-2.590653
H	6.169934	-0.305434	1.217011
H	4.496392	-1.315980	2.761462
H	3.247278	-0.184012	3.274152
H	2.854947	-1.450735	2.131625
H	6.378704	1.392924	-0.766224
H	-2.869542	-4.369123	0.635667
H	-5.969213	-1.516924	-0.238025
H	-5.235097	-3.634480	0.827080

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	1.704359
S1	C12	1.728549
F2	C19	1.340196
F3	C20	1.341016
O4	C7	1.453970
O4	N6	1.365054
O5	C9	1.407984
O5	C14	1.412457
N6	C10	1.278103
C7	C8	1.531368
C7	C9	1.517074
C7	C11	1.515761
C8	H24	1.093251
C8	C10	1.495164
C8	H25	1.091707
C9	H27	1.098125
C9	H26	1.097730
C10	C12	1.444240
C11	H29	1.090089
C11	H30	1.090865
C11	H28	1.090118
C12	C13	1.377824
C13	C16	1.420344
C13	C17	1.492695
C14	H32	1.093984
C14	H31	1.090119
C14	C15	1.506372
C15	C20	1.387651
C15	C19	1.389254
C16	H33	1.081170
C16	C18	1.361472
C17	H34	1.088750
C17	H35	1.090587
C17	H36	1.090022
C18	H37	1.079376
C19	C21	1.379201
C20	C22	1.381742
C21	H38	1.081554
C21	C23	1.387570
C22	H39	1.081485
C22	C23	1.385823
C23	H40	1.081180

Solvation input


CPCM Dielectric	-0.03401749Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1461.18620454	Eh
Nuclear Repulsion	2074.07944813	Eh
Electronic Energy	-3535.26565266	Eh
One Electron Energy	-6127.50501013	Eh
Two Electron Energy	2592.23935747	Eh
Potential Energy	-2917.33693330	Eh
Kinetic Energy	1456.15072876	Eh
Virial Ratio	2.00345807
Dispersion correction	-0.018709309	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.37133	-5.90648	-0.53515
y	8.18133	-7.51758	0.66375
z	7.63343	-8.63045	-0.99701
μ [Debye]			3.33450

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1461.18620454	Eh
Final Single Point Energy	-1461.20491385
CPCM Dielectric	-0.03401749	Eh
Nuclear Repulsion	2074.07944813	Eh
Dispersion correction	-0.018709309	Eh

Report data

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