methiozolin_CONF38_gas

Title:	methiozolin_CONF38_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375064
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_CONF38_gas
S	3.449424	1.315349	-1.057169
F	-4.633256	-1.626438	0.066637
F	-0.077891	-1.825938	-0.955701
O	-0.467643	1.769473	1.808207
O	-2.011121	0.632597	-0.532513
N	0.810347	1.307491	1.862566
C	-0.720292	2.436875	0.550905
C	0.495571	2.074405	-0.304895
C	-2.046663	1.924238	-0.005744
C	1.384828	1.458411	0.732720
C	-0.814738	3.930120	0.826953
C	2.745430	1.036026	0.494004
C	3.627311	0.407667	1.342924
C	-2.081025	-0.428834	0.396682
C	-2.339822	-1.677435	-0.389798
C	4.871850	0.164602	0.705717
C	3.334409	0.017432	2.754297
C	4.921272	0.599311	-0.582753
C	-3.606137	-2.217342	-0.552355
C	-1.313679	-2.320148	-1.068816
C	-3.856003	-3.341908	-1.315473
C	-1.507464	-3.444123	-1.846344
C	-2.792636	-3.949758	-1.962633
H	0.948788	2.949272	-0.776444
H	0.266860	1.352821	-1.093501
H	-2.344945	2.578741	-0.829641
H	-2.815724	2.021544	0.775143
H	-1.644410	4.156841	1.498059
H	0.100531	4.295642	1.293044
H	-0.966049	4.486941	-0.098859
H	-2.882271	-0.257624	1.123368
H	-1.157295	-0.539792	0.968536
H	5.701760	-0.321013	1.199650
H	4.189767	-0.491133	3.196882
H	3.096035	0.885596	3.368590
H	2.471686	-0.645395	2.815185
H	5.745919	0.529765	-1.273617
H	-4.862662	-3.725519	-1.401950
H	-0.669947	-3.906302	-2.349754
H	-2.967588	-4.828278	-2.568112

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	1.726200
S1	C18	1.704147
F2	C19	1.336896
F3	C20	1.335743
O4	N6	1.360015
O4	C7	1.445706
O5	C14	1.412418
O5	C9	1.395380
N6	C10	1.276463
C7	C11	1.521481
C7	C9	1.527061
C7	C8	1.530392
C8	H24	1.092317
C8	H25	1.093111
C8	C10	1.498957
C9	H26	1.093688
C9	H27	1.100322
C10	C12	1.444518
C11	H28	1.090936
C11	H30	1.090904
C11	H29	1.090213
C12	C13	1.375941
C13	C17	1.493335
C13	C16	1.419151
C14	H31	1.095162
C14	C15	1.498176
C14	H32	1.092065
C15	C20	1.388206
C15	C19	1.386174
C16	H33	1.080991
C16	C18	1.360724
C17	H35	1.089902
C17	H36	1.089650
C17	H34	1.089108
C18	H37	1.078041
C19	C21	1.381822
C20	C22	1.380370
C21	H38	1.080740
C21	C23	1.385297
C22	H39	1.080956
C22	C23	1.385950
C23	H40	1.081208

Total SCF energy

	Value	Units
Total Energy	-1461.17346562	Eh
Nuclear Repulsion	2100.98853188	Eh
Electronic Energy	-3562.16199749	Eh
One Electron Energy	-6179.70552276	Eh
Two Electron Energy	2617.54352526	Eh
Potential Energy	-2917.36947085	Eh
Kinetic Energy	1456.19600524	Eh
Virial Ratio	2.00341813
Dispersion correction	-0.019509362	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.36375	-6.17337	0.19038
y	11.13652	-11.19620	-0.05968
z	6.41411	-7.14104	-0.72692
μ [Debye]			1.91603

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1461.17346562	Eh
Final Single Point Energy	-1461.19297498
Nuclear Repulsion	2100.98853188	Eh
Dispersion correction	-0.019509362	Eh

Report data

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