methiozolin_CONF10_gas

Title:	methiozolin_CONF10_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375115
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_CONF10_gas
S	2.984631	0.667620	-0.889905
F	-0.512996	-0.478517	-2.676266
F	-3.283060	-1.469348	0.963421
O	-1.281000	1.012630	1.408435
O	-2.322716	1.427289	-1.474209
N	-0.116364	0.317599	1.487386
C	-1.124609	2.174323	0.563930
C	0.204554	1.929295	-0.152633
C	-2.334197	2.275549	-0.364580
C	0.726634	0.771940	0.644250
C	-1.073101	3.395618	1.471710
C	2.033437	0.183650	0.466181
C	2.668666	-0.781514	1.211311
C	-2.902406	0.153776	-1.341704
C	-1.948011	-0.916216	-0.879450
C	3.934246	-1.110385	0.658083
C	2.116581	-1.411987	2.446943
C	4.235356	-0.412423	-0.470979
C	-0.778007	-1.192510	-1.575036
C	-2.175685	-1.691173	0.247690
C	0.125235	-2.162054	-1.190016
C	-1.314420	-2.685003	0.667535
C	-0.159711	-2.913027	-0.061482
H	0.870447	2.793709	-0.100751
H	0.087792	1.669014	-1.207341
H	-2.360850	3.293812	-0.763440
H	-3.245970	2.145143	0.235571
H	-0.902075	4.303827	0.892320
H	-2.005147	3.516857	2.025816
H	-0.264397	3.302544	2.197101
H	-3.276662	-0.109240	-2.333999
H	-3.770207	0.187127	-0.676685
H	4.598036	-1.842498	1.096404
H	1.843649	-0.663342	3.190751
H	1.207006	-1.972908	2.234016
H	2.844786	-2.088116	2.893446
H	5.129838	-0.475142	-1.069582
H	1.029778	-2.318462	-1.760890
H	-1.542759	-3.256376	1.556323
H	0.532011	-3.681533	0.255402

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	1.704789
S1	C12	1.725678
F2	C19	1.338927
F3	C20	1.337070
O4	C7	1.444707
O4	N6	1.358557
O5	C9	1.396765
O5	C14	1.405501
N6	C10	1.275911
C7	C11	1.522590
C7	C9	1.528228
C7	C8	1.529763
C8	H24	1.092390
C8	C10	1.499020
C8	H25	1.092606
C9	H26	1.093919
C9	H27	1.099326
C10	C12	1.444136
C11	H28	1.090773
C11	H29	1.091074
C11	H30	1.090347
C12	C13	1.374873
C13	C17	1.493011
C13	C16	1.419827
C14	H32	1.093820
C14	C15	1.506463
C14	H31	1.092655
C15	C19	1.388916
C15	C20	1.386664
C16	H33	1.081079
C16	C18	1.361102
C17	H34	1.090051
C17	H35	1.089632
C17	H36	1.089403
C18	H37	1.078127
C19	C21	1.379892
C20	C22	1.380487
C21	C23	1.385187
C21	H38	1.080999
C22	C23	1.384490
C22	H39	1.080995
C23	H40	1.081433

Total SCF energy

	Value	Units
Total Energy	-1461.16924771	Eh
Nuclear Repulsion	2283.36119067	Eh
Electronic Energy	-3744.53043838	Eh
One Electron Energy	-6544.69750669	Eh
Two Electron Energy	2800.16706831	Eh
Potential Energy	-2917.38004374	Eh
Kinetic Energy	1456.21079603	Eh
Virial Ratio	2.00340504
Dispersion correction	-0.026490808	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.44254	-3.84215	0.60039
y	7.16779	-6.99672	0.17107
z	9.93391	-9.89900	0.03490
μ [Debye]			1.58929

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1461.16924771	Eh
Final Single Point Energy	-1461.19573852
Nuclear Repulsion	2283.36119067	Eh
Dispersion correction	-0.026490808	Eh

Report data

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