methiozolin_CONF161_octanol

Title:	methiozolin_CONF161_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375018
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_CONF161_octanol
S	4.001262	1.854357	-0.641704
F	-1.043495	-3.048236	-0.631075
F	-4.425348	0.038171	-1.586478
O	-0.238117	0.982497	1.612935
O	-0.828868	0.080076	-1.006180
N	1.067597	0.603306	1.667499
C	-0.474069	1.895082	0.507968
C	0.920941	2.116394	-0.085425
C	-1.440079	1.212710	-0.443355
C	1.741299	1.189258	0.755402
C	-1.093773	3.163566	1.061191
C	3.161081	0.978945	0.589811
C	4.013696	0.156000	1.292154
C	-1.662920	-0.635147	-1.889577
C	-2.683528	-1.470362	-1.159945
C	5.345624	0.255231	0.808372
C	3.619499	-0.736903	2.421905
C	5.486914	1.127121	-0.227336
C	-2.320090	-2.654861	-0.531185
C	-4.014863	-1.105465	-1.018927
C	-3.200320	-3.447770	0.175463
C	-4.941444	-1.854753	-0.319643
C	-4.520439	-3.032931	0.276188
H	1.256174	3.150519	0.030803
H	0.983110	1.873911	-1.148256
H	-1.736214	1.925784	-1.224339
H	-2.347127	0.948544	0.116494
H	-0.434817	3.626999	1.796181
H	-1.260483	3.885761	0.261189
H	-2.054577	2.965708	1.539596
H	-1.011539	-1.279003	-2.480994
H	-2.157751	0.038671	-2.596084
H	6.168522	-0.310315	1.224089
H	4.476002	-1.312529	2.770687
H	3.229701	-0.169216	3.268440
H	2.836940	-1.438315	2.130072
H	6.388596	1.378423	-0.765712
H	-2.861414	-4.365499	0.637567
H	-5.967643	-1.521106	-0.242403
H	-5.228930	-3.635219	0.828585

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	1.705208
S1	C12	1.728838
F2	C19	1.339558
F3	C20	1.341087
O4	C7	1.452390
O4	N6	1.360754
O5	C9	1.404710
O5	C14	1.409815
N6	C10	1.276376
C7	C8	1.532040
C7	C9	1.517835
C7	C11	1.516292
C8	H24	1.093300
C8	C10	1.496515
C8	H25	1.091912
C9	H27	1.098158
C9	H26	1.098229
C10	C12	1.444795
C11	H29	1.090578
C11	H30	1.091404
C11	H28	1.090506
C12	C13	1.377489
C13	C16	1.420537
C13	C17	1.492985
C14	H32	1.094550
C14	H31	1.090239
C14	C15	1.507179
C15	C20	1.387620
C15	C19	1.389411
C16	H33	1.081584
C16	C18	1.361193
C17	H34	1.089308
C17	H35	1.091253
C17	H36	1.090662
C18	H37	1.079830
C19	C21	1.379442
C20	C22	1.381659
C21	H38	1.081954
C21	C23	1.387426
C22	H39	1.081837
C22	C23	1.385772
C23	H40	1.081597

Solvation input


CPCM Dielectric	-0.02791159Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1461.19546123	Eh
Nuclear Repulsion	2074.27550407	Eh
Electronic Energy	-3535.47096530	Eh
One Electron Energy	-6127.64008714	Eh
Two Electron Energy	2592.16912184	Eh
Potential Energy	-2917.34455137	Eh
Kinetic Energy	1456.14909013	Eh
Virial Ratio	2.00346556
Dispersion correction	-0.018723645	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.29567	-5.85821	-0.56254
y	8.18754	-7.60645	0.58109
z	7.72615	-8.62795	-0.90180
μ [Debye]			3.07900

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1461.19546123	Eh
Final Single Point Energy	-1461.21418488
CPCM Dielectric	-0.02791159	Eh
Nuclear Repulsion	2074.27550407	Eh
Dispersion correction	-0.018723645	Eh

Report data

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