methiozolin_CONF62_gas

Title:	methiozolin_CONF62_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375050
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_CONF62_gas
S	4.263628	1.383395	-0.834851
F	-2.896361	-3.544083	-0.269723
F	-3.709479	0.673076	-2.129770
O	0.337792	0.610030	1.911999
O	-1.078511	-0.303444	-1.268594
N	1.689569	0.624231	2.037305
C	-0.057464	0.834494	0.540570
C	1.259260	1.123334	-0.186532
C	-0.704208	-0.465922	0.073685
C	2.244783	0.898848	0.923446
C	-1.030684	1.997839	0.503167
C	3.680596	1.006096	0.750423
C	4.716762	0.869840	1.644251
C	-1.828951	-1.362069	-1.799892
C	-3.222937	-1.427197	-1.225822
C	5.974664	1.074503	1.014669
C	4.604943	0.553599	3.101304
C	5.885049	1.356919	-0.311551
C	-3.698030	-2.492969	-0.474835
C	-4.109534	-0.370192	-1.400389
C	-4.965736	-2.527551	0.076138
C	-5.383372	-0.352720	-0.870587
C	-5.803671	-1.444715	-0.126612
H	1.315303	2.147456	-0.566366
H	1.429334	0.460173	-1.037440
H	-1.569141	-0.683114	0.715448
H	0.005854	-1.298880	0.188645
H	-1.916241	1.789725	1.105093
H	-0.560451	2.900546	0.894376
H	-1.355411	2.194941	-0.517424
H	-1.319741	-2.321574	-1.658239
H	-1.881388	-1.186419	-2.875631
H	6.914978	1.010897	1.544663
H	3.575259	0.428041	3.418894
H	5.147210	-0.364408	3.335017
H	5.051042	1.349926	3.699757
H	6.689121	1.551845	-1.002854
H	-5.280685	-3.385765	0.652980
H	-6.028897	0.497461	-1.041054
H	-6.797765	-1.451169	0.298342

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	1.703981
S1	C12	1.730715
F2	C19	1.337754
F3	C20	1.334335
O4	N6	1.357647
O4	C7	1.444794
O5	C9	1.402931
O5	C14	1.402186
N6	C10	1.274503
C7	C8	1.531623
C7	C11	1.517211
C7	C9	1.525563
C8	C10	1.501233
C8	H24	1.093728
C8	H25	1.092132
C9	H26	1.098700
C9	H27	1.100556
C10	C12	1.450172
C11	H29	1.090433
C11	H30	1.088992
C11	H28	1.090797
C12	C13	1.375185
C13	C17	1.495164
C13	C16	1.421470
C14	H32	1.091246
C14	H31	1.095450
C14	C15	1.508972
C15	C19	1.387647
C15	C20	1.390607
C16	H33	1.081263
C16	C18	1.358915
C17	H35	1.091518
C17	H34	1.084840
C17	H36	1.091461
C18	H37	1.078159
C19	C21	1.382695
C20	C22	1.379731
C21	H38	1.080958
C21	C23	1.384116
C22	H39	1.081004
C22	C23	1.386580
C23	H40	1.081134

Total SCF energy

	Value	Units
Total Energy	-1461.17238277	Eh
Nuclear Repulsion	2032.39274903	Eh
Electronic Energy	-3493.56513181	Eh
One Electron Energy	-6042.16271100	Eh
Two Electron Energy	2548.59757919	Eh
Potential Energy	-2917.34933141	Eh
Kinetic Energy	1456.17694864	Eh
Virial Ratio	2.00343051
Dispersion correction	-0.018932479	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.32097	-9.78990	-0.46893
y	6.11025	-6.24381	-0.13357
z	8.95943	-9.50537	-0.54594
μ [Debye]			1.86053

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1461.17238277	Eh
Final Single Point Energy	-1461.19131525
Nuclear Repulsion	2032.39274903	Eh
Dispersion correction	-0.018932479	Eh

Report data

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