methiozolin_CONF65_water

Title:	methiozolin_CONF65_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/374854
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_CONF65_water
S	3.590203	0.879415	-0.842111
F	-4.251022	-1.433774	0.770813
F	-1.584273	-1.143982	-3.064256
O	-0.192759	1.697869	2.116471
O	-2.060614	1.035484	-0.898914
N	1.112264	1.290128	2.187853
C	-0.593092	1.930020	0.740900
C	0.684911	1.677871	-0.063198
C	-1.675557	0.897713	0.449856
C	1.630539	1.267773	1.020000
C	-1.099646	3.353775	0.626873
C	3.005215	0.891875	0.784054
C	3.988759	0.522592	1.675694
C	-3.192718	0.271172	-1.254238
C	-2.950407	-1.212744	-1.166804
C	5.210261	0.238015	1.008839
C	3.830847	0.424685	3.156897
C	5.143764	0.391590	-0.342360
C	-3.477279	-2.009884	-0.160010
C	-2.132743	-1.868398	-2.079018
C	-3.246910	-3.368549	-0.062737
C	-1.862910	-3.220149	-2.031059
C	-2.432460	-3.967221	-1.010329
H	1.038029	2.573850	-0.579987
H	0.569744	0.895211	-0.816543
H	-2.530891	1.060929	1.119120
H	-1.280379	-0.107337	0.650465
H	-1.378064	3.583851	-0.399786
H	-1.974091	3.514585	1.257878
H	-0.325215	4.061226	0.924133
H	-3.437753	0.548678	-2.279737
H	-4.052286	0.548569	-0.637042
H	6.107829	-0.068226	1.527806
H	4.773600	0.138587	3.620449
H	3.514728	1.372109	3.593685
H	3.081491	-0.316914	3.435428
H	5.929450	0.238531	-1.066173
H	-3.691221	-3.941439	0.739677
H	-1.223202	-3.677862	-2.773068
H	-2.236998	-5.028887	-0.952637

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	1.728230
S1	C18	1.703313
F2	C19	1.340527
F3	C20	1.340258
O4	N6	1.369099
O4	C7	1.451329
O5	C14	1.411413
O5	C9	1.409408
N6	C10	1.277885
C7	C11	1.515479
C7	C8	1.530831
C7	C9	1.523842
C8	H24	1.092951
C8	H25	1.092405
C8	C10	1.495229
C9	H27	1.098424
C9	H26	1.098249
C10	C12	1.444543
C11	H30	1.090226
C11	H28	1.088338
C11	H29	1.090267
C12	C13	1.377952
C13	C17	1.492811
C13	C16	1.420474
C14	H31	1.090275
C14	H32	1.093955
C14	C15	1.506110
C15	C20	1.389457
C15	C19	1.388042
C16	H33	1.081082
C16	C18	1.361523
C17	H36	1.090451
C17	H34	1.088814
C17	H35	1.090104
C18	H37	1.079182
C19	C21	1.381486
C20	C22	1.379254
C21	H38	1.081427
C21	C23	1.385521
C22	H39	1.081344
C22	C23	1.387225
C23	H40	1.081050

Solvation input


CPCM Dielectric	-0.02786985Eh
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	-1461.18489901	Eh
Nuclear Repulsion	2067.91910069	Eh
Electronic Energy	-3529.10399970	Eh
One Electron Energy	-6114.08097146	Eh
Two Electron Energy	2584.97697177	Eh
Potential Energy	-2917.33352463	Eh
Kinetic Energy	1456.14862562	Eh
Virial Ratio	2.00345863
Dispersion correction	-0.018961099	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.12172	-7.85309	0.26863
y	7.42794	-8.52041	-1.09247
z	8.98276	-10.03193	-1.04917
μ [Debye]			3.91008

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1461.18489901	Eh
Final Single Point Energy	-1461.20386011
CPCM Dielectric	-0.02786985	Eh
Nuclear Repulsion	2067.91910069	Eh
Dispersion correction	-0.018961099	Eh

Report data

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