methiozolin_CONF240_water

Title:	methiozolin_CONF240_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/374879
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_CONF240_water
S	2.856545	0.653783	-1.099257
F	-3.854525	-2.320641	0.537958
F	-0.412691	-0.552108	-2.099200
O	-0.466738	2.443385	1.983252
O	-1.770424	0.765146	0.163783
N	0.579918	1.557949	1.984462
C	-0.763601	2.879667	0.630615
C	0.476567	2.450667	-0.152384
C	-2.012348	2.151983	0.159876
C	1.107646	1.506201	0.821227
C	-0.998568	4.375310	0.646292
C	2.227038	0.647687	0.510625
C	2.925476	-0.223002	1.318912
C	-2.701572	0.027214	-0.597294
C	-2.165584	-1.362291	-0.773684
C	3.969700	-0.869145	0.605324
C	2.650823	-0.481070	2.763198
C	4.051291	-0.493552	-0.701084
C	-2.749604	-2.483363	-0.202896
C	-1.017459	-1.599685	-1.521587
C	-2.257298	-3.764476	-0.365329
C	-0.476567	-2.853863	-1.711596
C	-1.112320	-3.939209	-1.125522
H	1.150906	3.288500	-0.353620
H	0.235928	1.991460	-1.111852
H	-2.255227	2.505871	-0.850951
H	-2.863372	2.406731	0.806406
H	-1.197109	4.734205	-0.363567
H	-1.853262	4.640492	1.269794
H	-0.120527	4.901320	1.020943
H	-2.849951	0.492047	-1.579758
H	-3.681550	0.009411	-0.111424
H	4.635854	-1.589805	1.059089
H	3.324964	-1.245181	3.147054
H	2.784039	0.416865	3.367732
H	1.628364	-0.822108	2.925275
H	4.753390	-0.835401	-1.446407
H	-2.759473	-4.604138	0.095594
H	0.418148	-2.979090	-2.306248
H	-0.709148	-4.932835	-1.264107

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	1.728594
S1	C18	1.703625
F2	C19	1.340221
F3	C20	1.340447
O4	N6	1.370944
O4	C7	1.451929
O5	C14	1.410964
O5	C9	1.407785
N6	C10	1.278394
C7	C11	1.514068
C7	C9	1.520029
C7	C8	1.528118
C8	H24	1.094163
C8	H25	1.090576
C8	C10	1.496060
C9	H26	1.098179
C9	H27	1.098699
C10	C12	1.444492
C11	H29	1.090678
C11	H28	1.089972
C11	H30	1.089957
C12	C13	1.378130
C13	C16	1.420251
C13	C17	1.492647
C14	H31	1.096960
C14	C15	1.499707
C14	H32	1.093958
C15	C20	1.390649
C15	C19	1.386968
C16	H33	1.081210
C16	C18	1.361774
C17	H34	1.088888
C17	H36	1.089953
C17	H35	1.090640
C18	H37	1.079495
C19	C21	1.382028
C20	C22	1.378996
C21	H38	1.081509
C21	C23	1.385424
C22	C23	1.387675
C22	H39	1.081577
C23	H40	1.081224

Solvation input


CPCM Dielectric	-0.03492604Eh
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	-1461.18488148	Eh
Nuclear Repulsion	2158.61017180	Eh
Electronic Energy	-3619.79505327	Eh
One Electron Energy	-6296.75823785	Eh
Two Electron Energy	2676.96318458	Eh
Potential Energy	-2917.32833063	Eh
Kinetic Energy	1456.14344915	Eh
Virial Ratio	2.00346218
Dispersion correction	-0.020217190	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.55435	-4.38522	0.16913
y	10.57717	-10.87235	-0.29518
z	5.33980	-7.42919	-2.08939
μ [Debye]			5.38074

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1461.18488148	Eh
Final Single Point Energy	-1461.20509867
CPCM Dielectric	-0.03492604	Eh
Nuclear Repulsion	2158.6101718	Eh
Dispersion correction	-0.020217190	Eh

Report data

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