methiozolin_CONF69_water

Title:	methiozolin_CONF69_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/374851
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_CONF69_water
S	3.636694	0.936548	-1.074808
F	-1.819023	-1.252127	-2.913264
F	-4.367237	-1.312308	1.009449
O	-0.007878	1.568121	2.097296
O	-2.078548	0.980897	-0.796964
N	1.323886	1.253076	2.095558
C	-0.487628	1.816897	0.750342
C	0.732550	1.543027	-0.133023
C	-1.612881	0.816732	0.523139
C	1.771492	1.237499	0.898748
C	-0.962292	3.254916	0.672682
C	3.150018	0.943035	0.583980
C	4.206139	0.649261	1.418741
C	-3.274821	0.286529	-1.075508
C	-3.122895	-1.208047	-0.972620
C	5.400012	0.423792	0.683272
C	4.142144	0.570313	2.908023
C	5.242979	0.545347	-0.663732
C	-2.379568	-1.927188	-1.900048
C	-3.663605	-1.953384	0.065638
C	-2.198783	-3.293316	-1.840224
C	-3.512715	-3.321632	0.181813
C	-2.775866	-3.986149	-0.785525
H	1.008031	2.406454	-0.742962
H	0.592418	0.697464	-0.811309
H	-2.418341	0.994717	1.248484
H	-1.233177	-0.200353	0.687790
H	-1.792823	3.434577	1.356921
H	-0.152851	3.941244	0.925183
H	-1.296655	3.498519	-0.334953
H	-3.559862	0.563566	-2.090733
H	-4.078257	0.628505	-0.416901
H	6.343832	0.179960	1.151164
H	3.459215	-0.211498	3.242379
H	5.126795	0.352788	3.318788
H	3.792061	1.504155	3.348490
H	5.991671	0.423673	-1.431726
H	-1.620036	-3.803465	-2.598205
H	-3.958862	-3.852277	1.011984
H	-2.646396	-5.057348	-0.716258

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	1.728720
S1	C18	1.703577
F2	C19	1.340345
F3	C20	1.340468
O4	N6	1.368522
O4	C7	1.451322
O5	C14	1.410958
O5	C9	1.409421
N6	C10	1.277869
C7	C11	1.516323
C7	C8	1.531069
C7	C9	1.522546
C8	C10	1.495760
C8	H24	1.092438
C8	H25	1.093017
C9	H27	1.098065
C9	H26	1.098440
C10	C12	1.444341
C11	H29	1.090870
C11	H30	1.089252
C11	H28	1.090983
C12	C13	1.377868
C13	C17	1.492745
C13	C16	1.420241
C14	C15	1.505797
C14	H32	1.093719
C14	H31	1.090266
C15	C19	1.389180
C15	C20	1.387759
C16	H33	1.081283
C16	C18	1.361563
C17	H34	1.090603
C17	H35	1.088845
C17	H36	1.090243
C18	H37	1.079425
C19	C21	1.379336
C20	C22	1.381437
C21	H38	1.081543
C21	C23	1.387599
C22	H39	1.081580
C22	C23	1.385739
C23	H40	1.081216

Solvation input


CPCM Dielectric	-0.02788630Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1461.18468012	Eh
Nuclear Repulsion	2059.27820787	Eh
Electronic Energy	-3520.46288799	Eh
One Electron Energy	-6096.79164179	Eh
Two Electron Energy	2576.32875381	Eh
Potential Energy	-2917.33125605	Eh
Kinetic Energy	1456.14657593	Eh
Virial Ratio	2.00345989
Dispersion correction	-0.018905658	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.12068	-8.98222	0.13846
y	7.47401	-8.53109	-1.05708
z	8.42598	-9.46565	-1.03967
μ [Debye]			3.78505

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1461.18468012	Eh
Final Single Point Energy	-1461.20358578
CPCM Dielectric	-0.0278863	Eh
Nuclear Repulsion	2059.27820787	Eh
Dispersion correction	-0.018905658	Eh

Report data

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