methiozolin_CONF143_water

Title:	methiozolin_CONF143_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/266312
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H17F2NO2S
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

40
methiozolin_CONF143_water
S	2.670253	-0.362230	-0.536418
F	-0.419424	-2.014687	0.789472
F	-3.549934	-0.449032	-2.320207
O	-0.444155	2.795359	1.479504
O	-2.040816	0.576188	0.929741
N	0.593202	1.979798	1.847273
C	-0.860530	2.513090	0.117066
C	0.279330	1.652576	-0.426394
C	-2.179435	1.757635	0.169933
C	1.003623	1.312870	0.836745
C	-1.040349	3.826506	-0.615282
C	2.079862	0.353342	0.921716
C	2.747338	-0.131744	2.025290
C	-2.756471	-0.538933	0.438463
C	-2.031227	-1.208438	-0.699869
C	3.734576	-1.083891	1.656738
C	2.491476	0.264253	3.441648
C	3.805816	-1.304768	0.314915
C	-0.855252	-1.914729	-0.473887
C	-2.426043	-1.121316	-2.027255
C	-0.116651	-2.513427	-1.472263
C	-1.723740	-1.693711	-3.070780
C	-0.563983	-2.393943	-2.780034
H	0.933571	2.213173	-1.101139
H	-0.071884	0.775398	-0.972322
H	-2.483160	1.550486	-0.861587
H	-2.957067	2.395304	0.608974
H	-1.338575	3.639766	-1.647187
H	-1.811707	4.442174	-0.150842
H	-0.109415	4.393133	-0.633823
H	-3.770787	-0.261414	0.140381
H	-2.858245	-1.235041	1.271890
H	4.367384	-1.585666	2.375572
H	1.437814	0.171363	3.704857
H	3.066476	-0.363560	4.120722
H	2.773150	1.301371	3.627796
H	4.468312	-1.973724	-0.213117
H	0.789519	-3.052730	-1.233653
H	-2.079509	-1.593658	-4.087161
H	0.001159	-2.849181	-3.581531

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	1.728224
S1	C18	1.703716
F2	C19	1.340154
F3	C20	1.341983
O4	C7	1.452336
O4	N6	1.369855
O5	C14	1.413156
O5	C9	1.411503
N6	C10	1.278439
C7	C8	1.528108
C7	C9	1.520861
C7	C11	1.514507
C8	C10	1.495166
C8	H24	1.094340
C8	H25	1.091252
C9	H27	1.097310
C9	H26	1.095077
C10	C12	1.444370
C11	H29	1.090754
C11	H28	1.090247
C11	H30	1.089976
C12	C13	1.377936
C13	C17	1.492766
C13	C16	1.420230
C14	C15	1.506657
C14	H31	1.093026
C14	H32	1.090653
C15	C19	1.390263
C15	C20	1.387596
C16	C18	1.361745
C16	H33	1.081178
C17	H36	1.090690
C17	H34	1.090005
C17	H35	1.088998
C18	H37	1.079454
C19	C21	1.378668
C20	C22	1.381959
C21	C23	1.387317
C21	H38	1.081169
C22	C23	1.385603
C22	H39	1.081486
C23	H40	1.081214

Solvation input


CPCM Dielectric	-0.03551031Eh
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	-1461.18413667	Eh
Nuclear Repulsion	2219.75992395	Eh
Electronic Energy	-3680.94406061	Eh
One Electron Energy	-6418.27393523	Eh
Two Electron Energy	2737.32987462	Eh
Potential Energy	-2917.33066839	Eh
Kinetic Energy	1456.14653173	Eh
Virial Ratio	2.00345955
Dispersion correction	-0.023316324	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.97767	-3.76271	0.21496
y	9.63781	-10.78274	-1.14493
z	2.77193	-5.34095	-2.56902
μ [Debye]			7.16992

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1461.18413667	Eh
CPCM Dielectric	-0.03551031	Eh
Nuclear Repulsion	2219.75992395	Eh
Dispersion correction	-0.023316324	Eh

Report data

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