methiozolin_CONF57_octanol

Title:	methiozolin_CONF57_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/374954
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_CONF57_octanol
S	3.022198	0.595352	-0.705555
F	-0.542460	-1.673754	1.014654
F	-3.407608	-1.146888	-2.644932
O	-0.932328	2.054816	1.733348
O	-1.803473	0.974575	-0.888036
N	0.145107	1.233576	1.883561
C	-0.870359	2.775016	0.471325
C	0.507578	2.403511	-0.086075
C	-2.008890	2.285904	-0.416791
C	0.950298	1.373272	0.904241
C	-1.025460	4.254260	0.766058
C	2.169911	0.603647	0.797657
C	2.791426	-0.194598	1.732147
C	-2.510794	-0.049961	-0.217966
C	-2.018196	-1.353405	-0.774015
C	3.958235	-0.804698	1.198038
C	2.331196	-0.411670	3.135689
C	4.202772	-0.473700	-0.099339
C	-1.024031	-2.101600	-0.158675
C	-2.464322	-1.841917	-1.995199
C	-0.508499	-3.267577	-0.689756
C	-1.993677	-3.004547	-2.570718
C	-1.005530	-3.713741	-1.904275
H	1.198242	3.251100	-0.091111
H	0.465960	2.015838	-1.105912
H	-2.064628	2.942002	-1.291107
H	-2.962641	2.384668	0.116353
H	-1.997124	4.476684	1.210881
H	-0.250136	4.595501	1.452889
H	-0.937159	4.836815	-0.151503
H	-3.589326	0.049194	-0.383665
H	-2.359770	-0.017144	0.862789
H	4.593264	-1.467298	1.770282
H	1.420162	-1.010743	3.173233
H	3.095538	-0.933441	3.710304
H	2.110595	0.528557	3.641585
H	5.019711	-0.801748	-0.724561
H	0.264742	-3.811511	-0.163875
H	-2.386254	-3.343454	-3.520128
H	-0.617304	-4.624880	-2.338853

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	1.728036
S1	C18	1.704149
F2	C19	1.338530
F3	C20	1.339779
O4	C7	1.454383
O4	N6	1.363035
O5	C9	1.408493
O5	C14	1.413850
N6	C10	1.275506
C7	C11	1.516274
C7	C9	1.524544
C7	C8	1.532130
C8	H24	1.093366
C8	H25	1.091829
C8	C10	1.496034
C9	H27	1.097104
C9	H26	1.094532
C10	C12	1.446077
C11	H28	1.091545
C11	H30	1.090452
C11	H29	1.090555
C12	C13	1.377225
C13	C16	1.420893
C13	C17	1.492937
C14	H31	1.095682
C14	C15	1.500270
C14	H32	1.091749
C15	C19	1.388093
C15	C20	1.388871
C16	H33	1.081556
C16	C18	1.361082
C17	H35	1.089333
C17	H34	1.091000
C17	H36	1.090240
C18	H37	1.079772
C19	C21	1.381059
C20	C22	1.380014
C21	H38	1.081812
C21	C23	1.386059
C22	C23	1.386916
C22	H39	1.081829
C23	H40	1.081551

Solvation input


CPCM Dielectric	-0.02520226Eh
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	-1461.19256985	Eh
Nuclear Repulsion	2172.66731752	Eh
Electronic Energy	-3633.85988737	Eh
One Electron Energy	-6324.71572354	Eh
Two Electron Energy	2690.85583617	Eh
Potential Energy	-2917.34229561	Eh
Kinetic Energy	1456.14972576	Eh
Virial Ratio	2.00346314
Dispersion correction	-0.021208438	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.51972	-3.91012	0.60960
y	11.23706	-11.25794	-0.02088
z	7.60589	-8.51077	-0.90488
μ [Debye]			2.77377

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1461.19256985	Eh
Final Single Point Energy	-1461.21377829
CPCM Dielectric	-0.02520226	Eh
Nuclear Repulsion	2172.66731752	Eh
Dispersion correction	-0.021208438	Eh

Report data

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