methiozolin_CONF3_octanol

Title:	methiozolin_CONF3_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/374970
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_CONF3_octanol
S	3.106617	1.154839	-0.757532
F	-0.583219	-0.633171	-2.574470
F	-3.328879	-1.441559	1.130181
O	-1.228336	1.006173	1.423919
O	-2.304562	1.353379	-1.404525
N	-0.030323	0.359174	1.479832
C	-1.127642	2.197484	0.603302
C	0.215597	2.030080	-0.107352
C	-2.330826	2.257088	-0.330293
C	0.792633	0.875361	0.652839
C	-1.143248	3.401090	1.531403
C	2.135281	0.369340	0.443275
C	2.815255	-0.675069	1.028977
C	-2.933167	0.104944	-1.231102
C	-2.008103	-0.982407	-0.750759
C	4.121652	-0.815559	0.483340
C	2.322357	-1.571496	2.118235
C	4.413242	0.095763	-0.482823
C	-0.857641	-1.315953	-1.452552
C	-2.240357	-1.723754	0.397689
C	0.012159	-2.315689	-1.066735
C	-1.412349	-2.740599	0.829131
C	-0.280296	-3.031494	0.084086
H	0.832779	2.927548	-0.027956
H	0.122327	1.791524	-1.169615
H	-2.353633	3.258120	-0.770086
H	-3.250437	2.148854	0.259519
H	-0.328633	3.344576	2.255125
H	-1.020632	4.324818	0.964745
H	-2.082945	3.466943	2.083036
H	-3.332458	-0.178103	-2.208477
H	-3.793143	0.192380	-0.562232
H	4.816661	-1.578551	0.807432
H	1.247154	-1.516991	2.254980
H	2.592085	-2.607831	1.911334
H	2.789843	-1.307607	3.070213
H	5.328623	0.195989	-1.046683
H	0.894800	-2.529770	-1.654709
H	-1.645245	-3.288471	1.732584
H	0.383083	-3.823326	0.404407

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	1.704223
S1	C12	1.732755
F2	C19	1.341715
F3	C20	1.342035
O4	C7	1.450094
O4	N6	1.362707
O5	C9	1.404049
O5	C14	1.408478
N6	C10	1.275783
C7	C11	1.519961
C7	C9	1.524075
C7	C8	1.528838
C8	H24	1.092093
C8	C10	1.498078
C8	H25	1.092708
C9	H26	1.093619
C9	H27	1.097851
C10	C12	1.450061
C11	H29	1.090600
C11	H30	1.091635
C11	H28	1.091130
C12	C13	1.377026
C13	C17	1.494327
C13	C16	1.422719
C14	H32	1.092973
C14	C15	1.506255
C14	H31	1.093074
C15	C19	1.388283
C15	C20	1.386532
C16	H33	1.081772
C16	C18	1.359781
C17	H35	1.090666
C17	H34	1.085233
C17	H36	1.092906
C18	H37	1.079771
C19	C21	1.380173
C20	C22	1.380476
C21	C23	1.386469
C21	H38	1.081942
C22	C23	1.386094
C22	H39	1.081957
C23	H40	1.081515

Solvation input


CPCM Dielectric	-0.02417165Eh
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	-1461.18992862	Eh
Nuclear Repulsion	2258.44360520	Eh
Electronic Energy	-3719.63353383	Eh
One Electron Energy	-6496.08406693	Eh
Two Electron Energy	2776.45053311	Eh
Potential Energy	-2917.34106239	Eh
Kinetic Energy	1456.15113377	Eh
Virial Ratio	2.00346035
Dispersion correction	-0.025455045	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.62925	-3.71342	0.91583
y	6.48481	-6.22055	0.26426
z	8.71067	-8.79863	-0.08796
μ [Debye]			2.43313

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1461.18992862	Eh
Final Single Point Energy	-1461.21538367
CPCM Dielectric	-0.02417165	Eh
Nuclear Repulsion	2258.4436052	Eh
Dispersion correction	-0.025455045	Eh

Report data

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