methiozolin_CONF239_gas

Title:	methiozolin_CONF239_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375077
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_CONF239_gas
S	2.908856	1.091575	-0.971191
F	-0.309390	-0.460462	-2.219605
F	-3.784835	-2.479250	0.179226
O	-0.688335	2.062696	2.169065
O	-1.805567	0.671049	0.051345
N	0.420997	1.283386	2.072122
C	-0.967661	2.710194	0.911856
C	0.310182	2.489887	0.097135
C	-2.156711	2.002600	0.275217
C	0.996813	1.466825	0.949541
C	-1.288526	4.167203	1.185935
C	2.197456	0.761736	0.566689
C	2.907687	-0.192770	1.256644
C	-2.674721	-0.036569	-0.789496
C	-2.077962	-1.395567	-1.005499
C	4.033536	-0.635809	0.514179
C	2.551072	-0.713219	2.609918
C	4.162513	-0.030795	-0.697996
C	-0.874666	-1.545453	-1.684641
C	-2.627467	-2.557462	-0.485737
C	-0.241317	-2.759968	-1.845105
C	-2.040295	-3.800559	-0.627790
C	-0.837455	-3.889780	-1.307131
H	0.918466	3.395877	0.012758
H	0.117014	2.128153	-0.914190
H	-2.407486	2.517789	-0.666120
H	-3.035490	2.082587	0.932216
H	-2.160921	4.268042	1.832385
H	-0.449200	4.658506	1.677142
H	-1.493844	4.700810	0.257233
H	-2.794333	0.479955	-1.752672
H	-3.676098	-0.120090	-0.353107
H	4.723664	-1.383598	0.879167
H	1.562594	-1.172763	2.609786
H	3.276869	-1.455247	2.940379
H	2.515269	0.086006	3.349863
H	4.927157	-0.191624	-1.440684
H	0.699854	-2.812025	-2.374030
H	-2.516324	-4.673711	-0.204345
H	-0.357492	-4.851901	-1.420074

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	1.704701
S1	C12	1.726256
F2	C19	1.335264
F3	C20	1.337084
O4	C7	1.441475
O4	N6	1.359169
O5	C9	1.395152
O5	C14	1.401130
N6	C10	1.274913
C7	C9	1.523102
C7	C11	1.516888
C7	C8	1.531401
C8	C10	1.498237
C8	H24	1.094508
C8	H25	1.091304
C9	H27	1.100136
C9	H26	1.102009
C10	C12	1.444046
C11	H28	1.090477
C11	H29	1.089555
C11	H30	1.090587
C12	C13	1.375335
C13	C17	1.493115
C13	C16	1.419533
C14	C15	1.499885
C14	H31	1.099460
C14	H32	1.095521
C15	C19	1.389828
C15	C20	1.386401
C16	H33	1.081056
C16	C18	1.360899
C17	H34	1.090078
C17	H35	1.089308
C17	H36	1.089753
C18	H37	1.078022
C19	C21	1.379103
C20	C22	1.382114
C21	H38	1.080867
C21	C23	1.386099
C22	H39	1.080881
C22	C23	1.384301
C23	H40	1.081109

Total SCF energy

	Value	Units
Total Energy	-1461.17115535	Eh
Nuclear Repulsion	2161.18283838	Eh
Electronic Energy	-3622.35399374	Eh
One Electron Energy	-6300.31011777	Eh
Two Electron Energy	2677.95612403	Eh
Potential Energy	-2917.36975911	Eh
Kinetic Energy	1456.19860375	Eh
Virial Ratio	2.00341475
Dispersion correction	-0.020191347	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.62535	-3.59503	0.03033
y	9.88035	-9.93679	-0.05644
z	7.03271	-8.13578	-1.10307
μ [Debye]			2.80850

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1461.17115535	Eh
Final Single Point Energy	-1461.1913467
Nuclear Repulsion	2161.18283838	Eh
Dispersion correction	-0.020191347	Eh

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