methiozolin_CONF52_gas

Title:	methiozolin_CONF52_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375055
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_CONF52_gas
S	4.263637	1.442501	-0.765406
F	-2.260751	-3.376343	-0.182918
F	-4.065607	0.383495	-2.298996
O	0.246679	0.870479	1.935308
O	-1.176578	0.002582	-1.254832
N	1.597674	0.786221	2.053719
C	-0.136851	1.111136	0.563479
C	1.189260	1.384046	-0.151792
C	-0.791833	-0.180085	0.081760
C	2.161998	1.053805	0.940926
C	-1.096658	2.284832	0.527266
C	3.598143	1.067197	0.782756
C	4.585231	0.832068	1.711990
C	-1.746219	-1.127416	-1.858581
C	-3.094970	-1.486863	-1.287166
C	5.876641	0.963389	1.138005
C	4.351292	0.485345	3.145493
C	5.857936	1.287995	-0.183397
C	-3.303268	-2.589137	-0.470338
C	-4.212210	-0.695795	-1.527744
C	-4.534680	-2.916225	0.065468
C	-5.464909	-0.978296	-1.021682
C	-5.615807	-2.100051	-0.220998
H	1.293329	2.426004	-0.468861
H	1.325265	0.766523	-1.041913
H	-1.652679	-0.405939	0.725823
H	-0.081733	-1.015420	0.179947
H	-1.997482	2.076407	1.105748
H	-0.625007	3.175622	0.943088
H	-1.397552	2.502604	-0.496464
H	-1.074270	-1.990144	-1.791377
H	-1.849144	-0.886044	-2.917242
H	6.788859	0.819422	1.699781
H	5.297676	0.341852	3.665113
H	3.792124	1.266889	3.659824
H	3.762635	-0.426384	3.245610
H	6.699253	1.444609	-0.839048
H	-4.636505	-3.789877	0.693867
H	-6.300356	-0.332064	-1.251816
H	-6.588496	-2.338820	0.186287

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	1.704229
S1	C12	1.726424
F2	C19	1.337589
F3	C20	1.334612
O4	N6	1.358789
O4	C7	1.444620
O5	C9	1.402809
O5	C14	1.402105
N6	C10	1.276076
C7	C8	1.531229
C7	C11	1.516609
C7	C9	1.525879
C8	C10	1.499770
C8	H24	1.094093
C8	H25	1.091855
C9	H26	1.098582
C9	H27	1.100758
C10	C12	1.444891
C11	H29	1.090353
C11	H30	1.089029
C11	H28	1.090672
C12	C13	1.375901
C13	C16	1.419311
C13	C17	1.493277
C14	H32	1.090696
C14	C15	1.508259
C14	H31	1.095596
C15	C19	1.387661
C15	C20	1.389925
C16	C18	1.360817
C16	H33	1.080953
C17	H34	1.089145
C17	H36	1.089858
C17	H35	1.089962
C18	H37	1.078063
C19	C21	1.382190
C20	C22	1.380275
C21	C23	1.384572
C21	H38	1.080982
C22	C23	1.386434
C22	H39	1.080995
C23	H40	1.081210

Total SCF energy

	Value	Units
Total Energy	-1461.17432442	Eh
Nuclear Repulsion	2032.76957619	Eh
Electronic Energy	-3493.94390061	Eh
One Electron Energy	-6042.90913254	Eh
Two Electron Energy	2548.96523193	Eh
Potential Energy	-2917.35688847	Eh
Kinetic Energy	1456.18256405	Eh
Virial Ratio	2.00342798
Dispersion correction	-0.018803349	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.39255	-8.82759	-0.43505
y	6.21048	-6.51185	-0.30137
z	9.09957	-9.66115	-0.56158
μ [Debye]			1.96140

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1461.17432442	Eh
Final Single Point Energy	-1461.19312777
Nuclear Repulsion	2032.76957619	Eh
Dispersion correction	-0.018803349	Eh

Report data

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