methiozolin_CONF75_octanol

Title:	methiozolin_CONF75_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/374941
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_CONF75_octanol
S	2.652632	-0.815836	-0.396592
F	-2.680469	-2.018315	1.140193
F	-2.230399	-0.225601	-3.158569
O	-0.168447	2.639930	1.573855
O	-2.715963	1.302200	-0.618107
N	0.972547	1.943098	1.842832
C	-0.721074	2.259365	0.286726
C	0.314581	1.286340	-0.284952
C	-2.048038	1.571376	0.594655
C	1.278518	1.193728	0.856286
C	-0.890552	3.515967	-0.543827
C	2.456591	0.356077	0.859271
C	3.515991	0.333297	1.738878
C	-3.426325	0.084528	-0.665230
C	-2.513064	-1.066849	-0.996002
C	4.473155	-0.650411	1.371527
C	3.673899	1.217957	2.930861
C	4.138795	-1.345763	0.250144
C	-2.142909	-2.047457	-0.088007
C	-1.913118	-1.154561	-2.246972
C	-1.242453	-3.055173	-0.379897
C	-1.013323	-2.138165	-2.597568
C	-0.679922	-3.091059	-1.645369
H	0.804324	1.664901	-1.185584
H	-0.111898	0.312165	-0.536437
H	-2.666770	2.220528	1.227242
H	-1.848471	0.657176	1.166521
H	-1.571585	4.221752	-0.065169
H	0.070287	4.011771	-0.689004
H	-1.290411	3.279867	-1.529366
H	-4.184716	0.193786	-1.442228
H	-3.966046	-0.102961	0.266752
H	5.383173	-0.825801	1.929018
H	2.946453	0.980430	3.708614
H	4.668529	1.105069	3.360474
H	3.531475	2.269082	2.678180
H	4.694793	-2.137296	-0.229715
H	-0.987467	-3.792845	0.369076
H	-0.581332	-2.156784	-3.589281
H	0.027824	-3.869875	-1.894602

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	1.705219
S1	C12	1.728874
F2	C19	1.341005
F3	C20	1.339643
O4	N6	1.363741
O4	C7	1.451526
O5	C14	1.410518
O5	C9	1.410451
N6	C10	1.276106
C7	C9	1.526100
C7	C11	1.515780
C7	C8	1.531723
C8	H24	1.092838
C8	C10	1.496722
C8	H25	1.092770
C9	H27	1.096640
C9	H26	1.097449
C10	C12	1.445519
C11	H28	1.091353
C11	H30	1.089457
C11	H29	1.090921
C12	C13	1.377155
C13	C16	1.420842
C13	C17	1.492777
C14	H31	1.091247
C14	C15	1.506361
C14	H32	1.093179
C15	C20	1.390163
C15	C19	1.386745
C16	C18	1.361180
C16	H33	1.081522
C17	H34	1.091099
C17	H35	1.089312
C17	H36	1.090411
C18	H37	1.079779
C19	C21	1.382575
C20	C22	1.378414
C21	H38	1.081729
C21	C23	1.385333
C22	H39	1.081877
C22	C23	1.387749
C23	H40	1.081469

Solvation input


CPCM Dielectric	-0.02428214Eh
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	-1461.19255148	Eh
Nuclear Repulsion	2156.64525887	Eh
Electronic Energy	-3617.83781035	Eh
One Electron Energy	-6291.04122525	Eh
Two Electron Energy	2673.20341490	Eh
Potential Energy	-2917.32996989	Eh
Kinetic Energy	1456.13741841	Eh
Virial Ratio	2.00347160
Dispersion correction	-0.021689094	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.91033	-8.27566	0.63466
y	9.84002	-11.51060	-1.67057
z	5.77891	-6.72632	-0.94741
μ [Debye]			5.14122

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1461.19255148	Eh
Final Single Point Energy	-1461.21424057
CPCM Dielectric	-0.02428214	Eh
Nuclear Repulsion	2156.64525887	Eh
Dispersion correction	-0.021689094	Eh

Report data

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