methiozolin_CONF138_water

Title:	methiozolin_CONF138_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/374915
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_CONF138_water
S	2.712938	-0.317250	-0.541408
F	-0.453089	-1.982724	0.836061
F	-3.515796	-0.466754	-2.362352
O	-0.463170	2.773476	1.483751
O	-2.074879	0.601847	0.907451
N	0.570164	1.953050	1.850509
C	-0.857880	2.519262	0.109285
C	0.282417	1.656446	-0.430736
C	-2.184845	1.776277	0.131866
C	0.992421	1.300700	0.835544
C	-1.010715	3.845455	-0.605834
C	2.068379	0.341007	0.920564
C	2.700635	-0.180605	2.027897
C	-2.783016	-0.515477	0.410596
C	-2.029568	-1.197600	-0.701167
C	3.706023	-1.113529	1.659361
C	2.390337	0.159535	3.447878
C	3.823361	-1.286046	0.313809
C	-0.854387	-1.892450	-0.439374
C	-2.392813	-1.126056	-2.038125
C	-0.082224	-2.487041	-1.414254
C	-1.655745	-1.694316	-3.059704
C	-0.494570	-2.376924	-2.734391
H	0.945258	2.218544	-1.095667
H	-0.068259	0.784933	-0.986308
H	-2.463313	1.562054	-0.905383
H	-2.968292	2.424003	0.545101
H	-1.297298	3.678291	-1.644472
H	-1.779721	4.464968	-0.142777
H	-0.071785	4.398950	-0.603647
H	-3.787739	-0.237093	0.082965
H	-2.909651	-1.201668	1.248733
H	4.316662	-1.638431	2.380925
H	2.666926	1.187091	3.687241
H	1.326705	0.060317	3.665133
H	2.936588	-0.497117	4.123320
H	4.507046	-1.932755	-0.214989
H	0.822896	-3.015494	-1.148713
H	-1.984598	-1.603215	-4.085966
H	0.097280	-2.829152	-3.518101

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	1.703820
S1	C12	1.728040
F2	C19	1.340121
F3	C20	1.341974
O4	C7	1.452438
O4	N6	1.369449
O5	C9	1.411705
O5	C14	1.413059
N6	C10	1.278286
C7	C9	1.520978
C7	C11	1.514444
C7	C8	1.528513
C8	C10	1.494699
C8	H24	1.094279
C8	H25	1.091407
C9	H27	1.097316
C9	H26	1.095135
C10	C12	1.444273
C11	H28	1.090341
C11	H29	1.090683
C11	H30	1.089932
C12	C13	1.377684
C13	C16	1.420201
C13	C17	1.492758
C14	H31	1.092844
C14	C15	1.506318
C14	H32	1.090582
C15	C19	1.390109
C15	C20	1.387271
C16	C18	1.361632
C16	H33	1.081229
C17	H35	1.090118
C17	H34	1.090719
C17	H36	1.088946
C18	H37	1.079484
C19	C21	1.378465
C20	C22	1.381960
C21	H38	1.081211
C21	C23	1.387414
C22	H39	1.081507
C22	C23	1.385680
C23	H40	1.081202

Solvation input


CPCM Dielectric	-0.03559758Eh
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	-1461.18410286	Eh
Nuclear Repulsion	2222.38370466	Eh
Electronic Energy	-3683.56780752	Eh
One Electron Energy	-6423.51052558	Eh
Two Electron Energy	2739.94271806	Eh
Potential Energy	-2917.33424406	Eh
Kinetic Energy	1456.15014120	Eh
Virial Ratio	2.00345703
Dispersion correction	-0.023463419	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.89046	-3.63171	0.25875
y	9.46014	-10.58223	-1.12209
z	2.76017	-5.33637	-2.57620
μ [Debye]			7.17258

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1461.18410286	Eh
Final Single Point Energy	-1461.20756628
CPCM Dielectric	-0.03559758	Eh
Nuclear Repulsion	2222.38370466	Eh
Dispersion correction	-0.023463419	Eh

Report data

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