methiozolin_CONF115_gas

Title:	methiozolin_CONF115_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375110
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_gas
S	2.820590	-0.054953	-0.705238
F	-0.561520	-1.876795	1.237754
F	-3.057690	-0.480689	-2.464347
O	-0.467679	2.805211	1.448867
O	-2.159093	0.735853	0.905767
N	0.532893	1.940089	1.757369
C	-0.899118	2.617073	0.085089
C	0.210363	1.759895	-0.528598
C	-2.243398	1.894585	0.120328
C	0.926727	1.326067	0.712124
C	-1.049165	3.976570	-0.571586
C	1.959133	0.315378	0.744935
C	2.372703	-0.468185	1.794427
C	-2.772259	-0.417281	0.390515
C	-1.855307	-1.141177	-0.561323
C	3.392135	-1.373027	1.392421
C	1.825685	-0.399502	3.181809
C	3.733389	-1.264472	0.079635
C	-0.731458	-1.806630	-0.082962
C	-1.996653	-1.111630	-1.940400
C	0.210494	-2.391192	-0.902773
C	-1.087626	-1.687526	-2.808476
C	0.021097	-2.323284	-2.274381
H	0.871936	2.338933	-1.182016
H	-0.160929	0.918178	-1.115276
H	-2.542171	1.678339	-0.913574
H	-3.003770	2.567455	0.538398
H	-1.378357	3.868053	-1.606187
H	-1.780283	4.594369	-0.049562
H	-0.099203	4.509992	-0.576312
H	-3.727255	-0.192821	-0.094331
H	-2.997649	-1.056639	1.244654
H	3.852278	-2.081376	2.067242
H	0.745182	-0.266051	3.178835
H	2.062804	-1.307160	3.735738
H	2.241293	0.447967	3.727638
H	4.480898	-1.825230	-0.458368
H	1.077588	-2.873210	-0.472426
H	-1.248435	-1.632759	-3.876173
H	0.750707	-2.769054	-2.936085

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	1.726921
S1	C18	1.706506
F2	C19	1.333451
F3	C20	1.341047
O4	C7	1.442715
O4	N6	1.358217
O5	C9	1.402384
O5	C14	1.403985
N6	C10	1.274624
C7	C9	1.526538
C7	C11	1.517224
C7	C8	1.530462
C8	C10	1.496922
C8	H24	1.095408
C8	H25	1.091117
C9	H27	1.098045
C9	H26	1.097716
C10	C12	1.445140
C11	H30	1.089490
C11	H29	1.090284
C11	H28	1.091120
C12	C13	1.373479
C13	C17	1.492908
C13	C16	1.421123
C14	H31	1.094292
C14	H32	1.090474
C14	C15	1.506925
C15	C20	1.386616
C15	C19	1.390933
C16	C18	1.360752
C16	H33	1.081144
C17	H36	1.090350
C17	H34	1.088717
C17	H35	1.089452
C18	H37	1.078270
C19	C21	1.378795
C20	C22	1.382585
C21	C23	1.386287
C21	H38	1.081384
C22	H39	1.081127
C22	C23	1.385176
C23	H40	1.081154

Total SCF energy

	Value	Units
Total Energy	-1461.16730613	Eh
Nuclear Repulsion	2264.17880559	Eh
Electronic Energy	-3725.34611172	Eh
One Electron Energy	-6505.94754035	Eh
Two Electron Energy	2780.60142863	Eh
Potential Energy	-2917.37128544	Eh
Kinetic Energy	1456.20397930	Eh
Virial Ratio	2.00340840
Dispersion correction	-0.025665740	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.99565	-1.93559	0.06007
y	8.14270	-8.84771	-0.70500
z	2.19014	-3.62825	-1.43811
μ [Debye]			4.07386

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1461.16730613	Eh
Final Single Point Energy	-1461.19297187
Nuclear Repulsion	2264.17880559	Eh
Dispersion correction	-0.025665740	Eh

Report data

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