methiozolin_CONF18_gas

Title:	methiozolin_CONF18_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375093
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_CONF18_gas
S	2.623163	0.732143	-1.431687
F	-1.492515	-0.333736	-2.687573
F	-2.400783	-1.764322	1.673941
O	-1.075549	1.126730	1.698648
O	-2.797765	1.299677	-0.838333
N	0.110892	0.477586	1.569669
C	-1.151955	2.230552	0.770847
C	-0.014470	1.957365	-0.215490
C	-2.550003	2.246512	0.156423
C	0.728071	0.888312	0.530898
C	-0.923385	3.513143	1.559796
C	1.993178	0.325435	0.120899
C	2.802459	-0.572471	0.776746
C	-3.148918	-0.005802	-0.446486
C	-1.988167	-0.966993	-0.488750
C	3.932159	-0.917655	-0.010575
C	2.548696	-1.125804	2.140409
C	3.966619	-0.295917	-1.220884
C	-1.184843	-1.076249	-1.618071
C	-1.648345	-1.794158	0.570619
C	-0.081674	-1.901584	-1.690423
C	-0.567104	-2.654456	0.542432
C	0.223608	-2.690680	-0.592432
H	0.603318	2.841460	-0.388256
H	-0.358243	1.604079	-1.190350
H	-2.694928	3.220557	-0.319053
H	-3.285001	2.179039	0.971735
H	-0.916657	4.380044	0.897701
H	-1.701286	3.663962	2.309703
H	0.035608	3.480026	2.077701
H	-3.916713	-0.342334	-1.148457
H	-3.602276	-0.014455	0.548219
H	4.695748	-1.606201	0.323610
H	3.386573	-1.740030	2.468052
H	2.396827	-0.333631	2.873319
H	1.644991	-1.734417	2.160373
H	4.716925	-0.385904	-1.989808
H	0.523179	-1.921622	-2.585906
H	-0.347409	-3.269821	1.403738
H	1.087884	-3.339266	-0.625094

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	1.724186
S1	C18	1.704764
F2	C19	1.337842
F3	C20	1.335804
O4	C7	1.443979
O4	N6	1.358553
O5	C9	1.395501
O5	C14	1.407525
N6	C10	1.276186
C7	C11	1.523064
C7	C9	1.527190
C7	C8	1.530152
C8	H24	1.092307
C8	C10	1.500445
C8	H25	1.092402
C9	H26	1.093547
C9	H27	1.099776
C10	C12	1.444100
C11	H28	1.090840
C11	H29	1.090980
C11	H30	1.090408
C12	C13	1.375248
C13	C17	1.493369
C13	C16	1.419594
C14	C15	1.507653
C14	H31	1.093401
C14	H32	1.093182
C15	C19	1.390191
C15	C20	1.386342
C16	H33	1.081131
C16	C18	1.361100
C17	H36	1.089721
C17	H34	1.089340
C17	H35	1.089844
C18	H37	1.078101
C19	C21	1.379636
C20	C22	1.382024
C21	H38	1.080805
C21	C23	1.386165
C22	H39	1.081105
C22	C23	1.383638
C23	H40	1.081066

Total SCF energy

	Value	Units
Total Energy	-1461.16863063	Eh
Nuclear Repulsion	2288.72902200	Eh
Electronic Energy	-3749.89765263	Eh
One Electron Energy	-6555.35943304	Eh
Two Electron Energy	2805.46178041	Eh
Potential Energy	-2917.37304801	Eh
Kinetic Energy	1456.20441738	Eh
Virial Ratio	2.00340901
Dispersion correction	-0.026820345	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.13513	-5.45121	0.68392
y	8.15686	-7.93780	0.21906
z	8.76402	-8.94679	-0.18276
μ [Debye]			1.88356

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1461.16863063	Eh
Final Single Point Energy	-1461.19545098
Nuclear Repulsion	2288.729022	Eh
Dispersion correction	-0.026820345	Eh

Report data

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