methiozolin_CONF1_gas

Title:	methiozolin_CONF1_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375116
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_CONF1_gas
S	3.004820	0.839736	-0.922314
F	-3.300864	-1.472556	1.015117
F	-0.528084	-0.482281	-2.622242
O	-1.234560	0.973379	1.447812
O	-2.349804	1.427300	-1.399934
N	-0.051068	0.306994	1.483711
C	-1.127152	2.157960	0.627618
C	0.189662	1.962833	-0.125520
C	-2.359534	2.250565	-0.271410
C	0.761291	0.804375	0.634676
C	-1.082628	3.358238	1.562916
C	2.081522	0.261414	0.415063
C	2.754053	-0.716817	1.109374
C	-2.919580	0.147650	-1.290590
C	-1.965494	-0.922901	-0.828692
C	4.023874	-0.978081	0.531015
C	2.237724	-1.421212	2.320109
C	4.292422	-0.219062	-0.566498
C	-2.195680	-1.699322	0.297148
C	-0.796574	-1.200927	-1.524906
C	-1.341113	-2.700874	0.711519
C	0.100056	-2.179247	-1.146082
C	-0.190121	-2.934781	-0.021889
H	0.832628	2.844398	-0.073682
H	0.053592	1.717179	-1.181491
H	-2.419238	3.276924	-0.645514
H	-3.254782	2.084065	0.344427
H	-2.002756	3.442860	2.143090
H	-0.253528	3.268464	2.265382
H	-0.948619	4.283991	1.001801
H	-3.278492	-0.105549	-2.290959
H	-3.797043	0.166156	-0.637644
H	4.714212	-1.709057	0.928442
H	1.945842	-0.717532	3.099227
H	1.346729	-2.004484	2.090380
H	2.994674	-2.089653	2.727912
H	5.182296	-0.226393	-1.174943
H	-1.571806	-3.274817	1.598040
H	1.002612	-2.340204	-1.718792
H	0.494220	-3.712769	0.288118

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	1.704575
S1	C12	1.724967
F2	C19	1.337286
F3	C20	1.338912
O4	C7	1.444814
O4	N6	1.358680
O5	C9	1.396935
O5	C14	1.405028
N6	C10	1.276000
C7	C11	1.522311
C7	C9	1.528265
C7	C8	1.529474
C8	H24	1.092360
C8	C10	1.498894
C8	H25	1.092674
C9	H26	1.094043
C9	H27	1.099294
C10	C12	1.444315
C11	H30	1.090792
C11	H28	1.091054
C11	H29	1.090378
C12	C13	1.375246
C13	C17	1.492865
C13	C16	1.419579
C14	H32	1.093902
C14	C15	1.506555
C14	H31	1.092550
C15	C20	1.388664
C15	C19	1.386842
C16	H33	1.081129
C16	C18	1.361162
C17	H36	1.089078
C17	H34	1.089672
C17	H35	1.089428
C18	H37	1.078024
C19	C21	1.380252
C20	C22	1.380059
C21	C23	1.384696
C21	H38	1.080995
C22	C23	1.385224
C22	H39	1.080977
C23	H40	1.081523

Total SCF energy

	Value	Units
Total Energy	-1461.16944704	Eh
Nuclear Repulsion	2278.01340676	Eh
Electronic Energy	-3739.18285379	Eh
One Electron Energy	-6534.01285759	Eh
Two Electron Energy	2794.83000379	Eh
Potential Energy	-2917.38042744	Eh
Kinetic Energy	1456.21098040	Eh
Virial Ratio	2.00340505
Dispersion correction	-0.026231732	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.54411	-3.96750	0.57661
y	6.88311	-6.70724	0.17587
z	9.76694	-9.74185	0.02509
μ [Debye]			1.53361

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1461.16944704	Eh
Final Single Point Energy	-1461.19567877
Nuclear Repulsion	2278.01340676	Eh
Dispersion correction	-0.026231732	Eh

Report data

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