methiozolin_CONF115_octanol

Title:	methiozolin_CONF115_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375031
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_CONF115_octanol
S	2.774865	-0.158430	-0.573824
F	-0.564716	-1.990273	1.001436
F	-3.219286	-0.439266	-2.525777
O	-0.495849	2.788838	1.509730
O	-2.097736	0.653495	0.843999
N	0.500854	1.921523	1.861147
C	-0.870275	2.595267	0.122148
C	0.281064	1.761745	-0.439017
C	-2.194546	1.844519	0.097245
C	0.944453	1.319232	0.826942
C	-1.025390	3.948456	-0.540904
C	1.991645	0.326593	0.890544
C	2.494340	-0.351587	1.977916
C	-2.784079	-0.455623	0.305539
C	-1.935797	-1.177589	-0.709033
C	3.512771	-1.265074	1.594648
C	2.033642	-0.183458	3.388173
C	3.767737	-1.267692	0.257423
C	-0.813785	-1.895661	-0.311809
C	-2.149484	-1.114550	-2.077725
C	0.048116	-2.515713	-1.191104
C	-1.317793	-1.710278	-3.007526
C	-0.213921	-2.411873	-2.549769
H	0.968901	2.362227	-1.042986
H	-0.054819	0.929095	-1.059394
H	-2.453665	1.657328	-0.950749
H	-2.987395	2.479711	0.513893
H	-1.294947	3.821219	-1.590216
H	-1.807993	4.542281	-0.066406
H	-0.093827	4.513068	-0.502782
H	-3.742427	-0.161659	-0.130051
H	-3.017018	-1.120995	1.137931
H	4.031813	-1.901559	2.298354
H	0.947421	-0.239277	3.465794
H	2.459756	-0.958005	4.024132
H	2.329496	0.783302	3.797582
H	4.489705	-1.864846	-0.279161
H	0.906258	-3.061218	-0.821595
H	-1.530744	-1.625638	-4.064981
H	0.450943	-2.884737	-3.259884

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	1.730045
S1	C18	1.705060
F2	C19	1.340000
F3	C20	1.342101
O4	C7	1.450189
O4	N6	1.367167
O5	C9	1.409096
O5	C14	1.411081
N6	C10	1.276368
C7	C9	1.522477
C7	C11	1.514866
C7	C8	1.528151
C8	C10	1.496180
C8	H24	1.094750
C8	H25	1.091325
C9	H27	1.098032
C9	H26	1.095662
C10	C12	1.444295
C11	H30	1.089977
C11	H28	1.090828
C11	H29	1.090983
C12	C13	1.376593
C13	C16	1.420758
C13	C17	1.493096
C14	H31	1.092970
C14	C15	1.506710
C14	H32	1.090806
C15	C19	1.390081
C15	C20	1.386706
C16	C18	1.361317
C16	H33	1.081536
C17	H34	1.090420
C17	H36	1.090766
C17	H35	1.089009
C18	H37	1.079700
C19	C21	1.378585
C20	C22	1.382437
C21	H38	1.081906
C21	C23	1.387594
C22	H39	1.082000
C22	C23	1.385753
C23	H40	1.081623

Solvation input


CPCM Dielectric	-0.02922209Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1461.19162293	Eh
Nuclear Repulsion	2234.68096794	Eh
Electronic Energy	-3695.87259087	Eh
One Electron Energy	-6447.94335125	Eh
Two Electron Energy	2752.07076038	Eh
Potential Energy	-2917.33546939	Eh
Kinetic Energy	1456.14384646	Eh
Virial Ratio	2.00346654
Dispersion correction	-0.024095520	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.87253	-2.63391	0.23862
y	8.82806	-9.84579	-1.01773
z	2.79244	-5.16921	-2.37677
μ [Debye]			6.59975

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1461.19162293	Eh
Final Single Point Energy	-1461.21571845
CPCM Dielectric	-0.02922209	Eh
Nuclear Repulsion	2234.68096794	Eh
Dispersion correction	-0.024095520	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License