methiozolin_CONF98_gas

Title:	methiozolin_CONF98_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375039
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_CONF98_gas
S	3.163288	2.836596	1.544711
F	-4.028243	0.441627	0.889672
F	-3.046994	-2.040875	-2.952399
O	1.421647	-1.286023	-0.387150
O	-1.557132	0.688035	-0.889454
N	2.607950	-0.664387	-0.163160
C	0.313345	-0.462871	0.040745
C	0.975957	0.796258	0.609166
C	-0.502425	-0.182452	-1.216527
C	2.422557	0.473262	0.383705
C	-0.488312	-1.228110	1.077944
C	3.515526	1.343680	0.752214
C	4.869367	1.171310	0.579681
C	-2.755360	0.468859	-1.588251
C	-3.497056	-0.733402	-1.058843
C	5.600306	2.269651	1.103523
C	5.508507	-0.010335	-0.072370
C	4.816433	3.237133	1.652045
C	-4.080716	-0.702574	0.202522
C	-3.587160	-1.943230	-1.731593
C	-4.710109	-1.786923	0.777268
C	-4.203842	-3.061957	-1.202519
C	-4.763606	-2.972814	0.060452
H	0.755063	0.944635	1.669649
H	0.675628	1.711446	0.093197
H	-0.861096	-1.138150	-1.616933
H	0.140386	0.267191	-1.985263
H	0.138973	-1.491362	1.930236
H	-1.317284	-0.622351	1.441772
H	-0.899009	-2.149471	0.662383
H	-2.584885	0.366164	-2.664382
H	-3.359561	1.366061	-1.449497
H	6.678982	2.330698	1.069191
H	5.276700	-0.934037	0.457675
H	5.149297	-0.146775	-1.092262
H	6.591010	0.105389	-0.102243
H	5.128339	4.161482	2.110740
H	-5.146702	-1.701258	1.762510
H	-4.238501	-3.979873	-1.772370
H	-5.247467	-3.837483	0.493250

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	1.704359
S1	C12	1.726534
F2	C19	1.335711
F3	C20	1.338537
O4	N6	1.357909
O4	C7	1.445340
O5	C9	1.406105
O5	C14	1.404317
N6	C10	1.275805
C7	C8	1.532176
C7	C9	1.524745
C7	C11	1.517902
C8	H25	1.092699
C8	H24	1.093359
C8	C10	1.499270
C9	H26	1.096507
C9	H27	1.098335
C10	C12	1.444994
C11	H28	1.090500
C11	H30	1.090995
C11	H29	1.089270
C12	C13	1.375632
C13	C16	1.419519
C13	C17	1.493304
C14	C15	1.508581
C14	H31	1.094379
C14	H32	1.090543
C15	C19	1.390198
C15	C20	1.387226
C16	C18	1.360645
C16	H33	1.080947
C17	H36	1.089081
C17	H34	1.089912
C17	H35	1.089875
C18	H37	1.078011
C19	C21	1.379232
C20	C22	1.382666
C21	H38	1.081043
C21	C23	1.386732
C22	C23	1.384333
C22	H39	1.080972
C23	H40	1.081244

Total SCF energy

	Value	Units
Total Energy	-1461.17209128	Eh
Nuclear Repulsion	2052.63056351	Eh
Electronic Energy	-3513.80265479	Eh
One Electron Energy	-6082.60644694	Eh
Two Electron Energy	2568.80379215	Eh
Potential Energy	-2917.35656607	Eh
Kinetic Energy	1456.18447479	Eh
Virial Ratio	2.00342513
Dispersion correction	-0.020062811	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.86843	-13.63844	-0.77000
y	-2.94035	2.97386	0.03351
z	3.08147	-2.76971	0.31176
μ [Debye]			2.11324

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1461.17209128	Eh
Final Single Point Energy	-1461.19215409
Nuclear Repulsion	2052.63056351	Eh
Dispersion correction	-0.020062811	Eh

Report data

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