methiozolin_CONF28_gas

Title:	methiozolin_CONF28_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375067
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_CONF28_gas
S	2.453409	0.355859	-1.417617
F	-1.895772	-0.214975	-2.721623
F	-2.090574	-2.205958	1.506103
O	-0.202687	2.475335	2.073653
O	-2.761259	1.088369	-0.066428
N	0.889215	1.664946	1.938033
C	-0.990803	2.417038	0.867512
C	0.027760	1.995360	-0.185777
C	-2.023588	1.310673	1.108679
C	1.042720	1.347900	0.709618
C	-1.631494	3.765382	0.625357
C	2.090518	0.458229	0.265674
C	2.884324	-0.385980	1.006738
C	-3.197378	-0.236329	-0.249788
C	-2.053197	-1.160006	-0.589994
C	3.779679	-1.111686	0.178072
C	2.822458	-0.541393	2.490597
C	3.662451	-0.814119	-1.145224
C	-1.411139	-1.075839	-1.819980
C	-1.511020	-2.069007	0.307238
C	-0.296291	-1.818310	-2.148236
C	-0.391517	-2.832268	0.033569
C	0.214966	-2.693898	-1.202498
H	0.469186	2.850722	-0.709790
H	-0.387718	1.332408	-0.942342
H	-2.686730	1.604458	1.933008
H	-1.491607	0.408553	1.433437
H	-2.268900	4.054872	1.461438
H	-0.874447	4.537954	0.491159
H	-2.249687	3.731626	-0.270959
H	-3.913561	-0.210288	-1.071285
H	-3.733667	-0.609023	0.628542
H	4.489595	-1.829997	0.563773
H	1.798943	-0.687742	2.835402
H	3.421402	-1.391958	2.813763
H	3.191530	0.348235	3.000634
H	4.232759	-1.217666	-1.966497
H	0.167334	-1.702141	-3.117353
H	-0.003006	-3.510474	0.780097
H	1.102518	-3.267464	-1.429688

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	1.725004
S1	C18	1.704356
F2	C19	1.337504
F3	C20	1.338625
O4	N6	1.366519
O4	C7	1.441978
O5	C9	1.405153
O5	C14	1.406643
N6	C10	1.277922
C7	C11	1.512334
C7	C9	1.532596
C7	C8	1.524697
C8	C10	1.500360
C8	H24	1.095943
C8	H25	1.088356
C9	H27	1.096491
C9	H26	1.097991
C10	C12	1.444466
C11	H28	1.090469
C11	H29	1.089953
C11	H30	1.089350
C12	C13	1.375497
C13	C17	1.493258
C13	C16	1.419506
C14	H32	1.094518
C14	H31	1.090162
C14	C15	1.509327
C15	C19	1.390032
C15	C20	1.387539
C16	C18	1.361397
C16	H33	1.081072
C17	H34	1.089904
C17	H36	1.089858
C17	H35	1.089326
C18	H37	1.078235
C19	C21	1.379094
C20	C22	1.382298
C21	H38	1.080570
C21	C23	1.386527
C22	H39	1.080837
C22	C23	1.383774
C23	H40	1.080899

Total SCF energy

	Value	Units
Total Energy	-1461.17186570	Eh
Nuclear Repulsion	2239.42603578	Eh
Electronic Energy	-3700.59790148	Eh
One Electron Energy	-6456.08756415	Eh
Two Electron Energy	2755.48966267	Eh
Potential Energy	-2917.36052196	Eh
Kinetic Energy	1456.18865626	Eh
Virial Ratio	2.00342209
Dispersion correction	-0.024873901	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.53996	-4.20943	0.33053
y	6.09171	-7.01592	-0.92420
z	7.23383	-8.02261	-0.78877
μ [Debye]			3.20061

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1461.1718657	Eh
Final Single Point Energy	-1461.19673961
Nuclear Repulsion	2239.42603578	Eh
Dispersion correction	-0.024873901	Eh

Report data

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