methiozolin_CONF64_octanol

Title:	methiozolin_CONF64_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/374948
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_CONF64_octanol
S	3.486902	0.799993	-1.040675
F	-1.775458	-1.008911	-2.969730
F	-4.047719	-1.562419	1.078245
O	-0.091884	1.803782	2.116960
O	-2.181625	1.072219	-0.726004
N	1.195898	1.352363	2.115170
C	-0.580278	1.989568	0.763649
C	0.640236	1.697194	-0.112875
C	-1.683374	0.953948	0.583648
C	1.639925	1.279121	0.920719
C	-1.089316	3.411226	0.625924
C	2.985460	0.852864	0.614347
C	4.002568	0.468577	1.460143
C	-3.293498	0.250832	-0.995136
C	-2.957813	-1.217831	-0.967470
C	5.180063	0.137836	0.737800
C	3.911686	0.399592	2.948783
C	5.048856	0.270118	-0.610549
C	-2.194747	-1.798447	-1.972089
C	-3.340886	-2.069982	0.058457
C	-1.855120	-3.135273	-1.998689
C	-3.030658	-3.415884	0.087682
C	-2.285479	-3.942347	-0.955377
H	0.984118	2.577999	-0.661680
H	0.458631	0.909530	-0.847756
H	-2.477159	1.128495	1.323181
H	-1.271812	-0.048145	0.767932
H	-1.944405	3.594736	1.278442
H	-0.305111	4.126138	0.878257
H	-1.400112	3.611717	-0.398940
H	-3.647018	0.530313	-1.988625
H	-4.111746	0.463407	-0.300140
H	6.094423	-0.186597	1.215746
H	3.142878	-0.302393	3.275019
H	4.861496	0.078738	3.374497
H	3.657538	1.366755	3.384337
H	5.791778	0.083242	-1.371361
H	-1.268103	-3.535664	-2.814658
H	-3.363041	-4.033954	0.911177
H	-2.032192	-4.993843	-0.953426

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	1.730126
S1	C18	1.704546
F2	C19	1.339574
F3	C20	1.340597
O4	N6	1.364612
O4	C7	1.450688
O5	C14	1.408322
O5	C9	1.406211
N6	C10	1.276416
C7	C11	1.516311
C7	C8	1.530827
C7	C9	1.523722
C8	H24	1.093279
C8	H25	1.092449
C8	C10	1.497491
C9	H27	1.098879
C9	H26	1.098850
C10	C12	1.444307
C11	H29	1.090756
C11	H28	1.091161
C11	H30	1.089558
C12	C13	1.377518
C13	C17	1.493006
C13	C16	1.420445
C14	H32	1.094412
C14	H31	1.090920
C14	C15	1.506792
C15	C19	1.388756
C15	C20	1.387600
C16	H33	1.081547
C16	C18	1.361161
C17	H34	1.090999
C17	H35	1.089183
C17	H36	1.090735
C18	H37	1.079672
C19	C21	1.379550
C20	C22	1.381502
C21	H38	1.081992
C21	C23	1.387472
C22	H39	1.081958
C22	C23	1.385795
C23	H40	1.081574

Solvation input


CPCM Dielectric	-0.02351960Eh
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	-1461.19479499	Eh
Nuclear Repulsion	2074.33109067	Eh
Electronic Energy	-3535.52588566	Eh
One Electron Energy	-6126.76112842	Eh
Two Electron Energy	2591.23524276	Eh
Potential Energy	-2917.34061106	Eh
Kinetic Energy	1456.14581606	Eh
Virial Ratio	2.00346736
Dispersion correction	-0.019042870	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.32860	-8.12791	0.20069
y	7.41854	-8.53353	-1.11499
z	8.28280	-9.32067	-1.03786
μ [Debye]			3.90532

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1461.19479499	Eh
Final Single Point Energy	-1461.21383786
CPCM Dielectric	-0.0235196	Eh
Nuclear Repulsion	2074.33109067	Eh
Dispersion correction	-0.019042870	Eh

Report data

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