methiozolin_CONF50_water

Title:	methiozolin_CONF50_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/374859
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_CONF50_water
S	3.434566	0.704888	-0.937701
F	-4.206263	-1.608208	0.800214
F	-1.421205	-0.868530	-2.883820
O	-0.199595	1.909179	2.082948
O	-2.203706	1.151368	-0.818222
N	1.065598	1.388483	2.132972
C	-0.638483	2.077031	0.710631
C	0.607717	1.750155	-0.115946
C	-1.746648	1.050183	0.510332
C	1.544817	1.283093	0.952790
C	-1.123869	3.501653	0.534936
C	2.876902	0.786046	0.696677
C	3.842275	0.351378	1.578797
C	-3.265581	0.274204	-1.123774
C	-2.853019	-1.172590	-1.061505
C	5.025743	-0.042156	0.899122
C	3.701510	0.289405	3.063587
C	4.950338	0.095156	-0.453408
C	-3.322826	-2.058411	-0.102927
C	-1.917165	-1.690385	-1.948098
C	-2.923328	-3.379072	-0.025693
C	-1.477465	-2.996919	-1.917889
C	-1.993771	-3.840372	-0.944272
H	1.009861	2.625110	-0.633753
H	0.428407	0.981454	-0.870968
H	-2.563716	1.241616	1.219153
H	-1.350642	0.047524	0.721686
H	-1.977766	3.712566	1.180299
H	-0.328606	4.209614	0.770455
H	-1.428857	3.681529	-0.495199
H	-3.591512	0.526446	-2.133533
H	-4.117490	0.453796	-0.461821
H	5.903105	-0.413885	1.410179
H	4.612871	-0.099285	3.514993
H	3.507905	1.273016	3.492528
H	2.875186	-0.354690	3.365685
H	5.708997	-0.133024	-1.186547
H	-3.326329	-4.028300	0.739836
H	-0.749169	-3.347348	-2.636683
H	-1.664509	-4.869314	-0.900804

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	1.728805
S1	C18	1.704077
F2	C19	1.341196
F3	C20	1.340521
O4	N6	1.369065
O4	C7	1.450535
O5	C14	1.410800
O5	C9	1.408615
N6	C10	1.278119
C7	C8	1.530716
C7	C9	1.523997
C7	C11	1.515261
C8	H24	1.093339
C8	H25	1.092296
C8	C10	1.496162
C9	H27	1.098552
C9	H26	1.098487
C10	C12	1.444680
C11	H28	1.090925
C11	H30	1.089289
C11	H29	1.090468
C12	C13	1.378048
C13	C17	1.492735
C13	C16	1.420360
C14	H32	1.093702
C14	H31	1.090628
C14	C15	1.505755
C15	C20	1.389238
C15	C19	1.387180
C16	H33	1.081261
C16	C18	1.361572
C17	H36	1.090382
C17	H34	1.088773
C17	H35	1.090396
C18	H37	1.079408
C19	C21	1.381922
C20	C22	1.378869
C21	H38	1.081638
C21	C23	1.385879
C22	H39	1.081610
C22	C23	1.387773
C23	H40	1.081214

Solvation input


CPCM Dielectric	-0.02798245Eh
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	-1461.18518815	Eh
Nuclear Repulsion	2087.83303428	Eh
Electronic Energy	-3549.01822242	Eh
One Electron Energy	-6153.87658496	Eh
Two Electron Energy	2604.85836254	Eh
Potential Energy	-2917.32662419	Eh
Kinetic Energy	1456.14143604	Eh
Virial Ratio	2.00346378
Dispersion correction	-0.019290465	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.92951	-7.55211	0.37740
y	7.29258	-8.51885	-1.22627
z	8.53335	-9.59617	-1.06281
μ [Debye]			4.23478

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1461.18518815	Eh
Final Single Point Energy	-1461.20447861
CPCM Dielectric	-0.02798245	Eh
Nuclear Repulsion	2087.83303428	Eh
Dispersion correction	-0.019290465	Eh

Report data

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