methiozolin_CONF22_octanol

Title:	methiozolin_CONF22_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/374995
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_CONF22_octanol
S	2.588106	-1.153806	1.307064
F	-3.762324	-1.129728	0.610967
F	-0.209360	-0.741508	-2.408448
O	-1.202301	0.902669	1.370081
O	-1.948841	1.496385	-1.493181
N	-0.021474	0.228315	1.349981
C	-1.075482	2.185491	0.704650
C	0.343666	2.160444	0.125713
C	-2.164196	2.294749	-0.355670
C	0.851664	0.867589	0.675250
C	-1.261249	3.270039	1.751318
C	2.178020	0.317938	0.496648
C	3.223292	0.782407	-0.268323
C	-2.683279	0.298722	-1.604183
C	-2.030882	-0.889307	-0.949073
C	4.353279	-0.079203	-0.179803
C	3.231332	2.016186	-1.117162
C	4.154155	-1.153685	0.628835
C	-2.592742	-1.568262	0.120895
C	-0.808758	-1.378121	-1.389726
C	-2.014624	-2.675167	0.709505
C	-0.183938	-2.481153	-0.846150
C	-0.802784	-3.128302	0.212513
H	0.941851	3.006194	0.469141
H	0.366558	2.168763	-0.964762
H	-2.187650	3.334913	-0.695278
H	-3.139963	2.090257	0.102795
H	-1.139605	4.258287	1.306774
H	-2.253742	3.224378	2.203350
H	-0.521296	3.169629	2.546679
H	-2.785100	0.102592	-2.673863
H	-3.698268	0.429245	-1.220261
H	5.278326	0.106374	-0.708363
H	4.197548	2.128967	-1.607181
H	2.473774	1.979968	-1.900591
H	3.056739	2.920911	-0.534444
H	4.852209	-1.944925	0.858766
H	-2.500024	-3.168167	1.541176
H	0.766274	-2.821246	-1.234766
H	-0.332674	-3.994119	0.658875

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	1.729444
S1	C18	1.706606
F2	C19	1.341792
F3	C20	1.342516
O4	C7	1.450694
O4	N6	1.359967
O5	C9	1.406305
O5	C14	1.409297
N6	C10	1.275266
C7	C11	1.518640
C7	C9	1.523652
C7	C8	1.532898
C8	H24	1.091357
C8	C10	1.493830
C8	H25	1.090747
C9	H26	1.094452
C9	H27	1.097328
C10	C12	1.446802
C11	H28	1.090436
C11	H29	1.091540
C11	H30	1.090968
C12	C13	1.376047
C13	C17	1.497599
C13	C16	1.423755
C14	C15	1.505392
C14	H32	1.092994
C14	H31	1.092268
C15	C19	1.386181
C15	C20	1.388057
C16	C18	1.359433
C16	H33	1.081446
C17	H36	1.090216
C17	H34	1.089225
C17	H35	1.090398
C18	H37	1.079911
C19	C21	1.380551
C20	C22	1.379331
C21	C23	1.385961
C21	H38	1.081822
C22	H39	1.081475
C22	C23	1.386557
C23	H40	1.081611

Solvation input


CPCM Dielectric	-0.02671028Eh
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	-1461.19078245	Eh
Nuclear Repulsion	2249.53174433	Eh
Electronic Energy	-3710.72252678	Eh
One Electron Energy	-6478.53034760	Eh
Two Electron Energy	2767.80782082	Eh
Potential Energy	-2917.35471989	Eh
Kinetic Energy	1456.16393744	Eh
Virial Ratio	2.00345211
Dispersion correction	-0.024528800	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.02357	-6.13416	0.88941
y	17.90169	-16.78687	1.11482
z	-0.41346	-0.14703	-0.56049
μ [Debye]			3.89487

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1461.19078245	Eh
Final Single Point Energy	-1461.21531125
CPCM Dielectric	-0.02671028	Eh
Nuclear Repulsion	2249.53174433	Eh
Dispersion correction	-0.024528800	Eh

Report data

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