methiozolin_CONF158_octanol

Title:	methiozolin_CONF158_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375020
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_CONF158_octanol
S	3.885184	-0.330080	0.068630
F	-2.727483	-3.399299	0.594717
F	-3.828118	0.225245	-2.152302
O	0.322409	2.815037	1.172986
O	-1.734120	0.130276	-0.079127
N	1.601784	2.518814	1.543831
C	-0.159849	1.881538	0.173783
C	1.058798	1.005243	-0.131788
C	-1.284492	1.094435	0.839320
C	2.046567	1.536758	0.860556
C	-0.647468	2.677891	-1.021051
C	3.382918	1.014443	1.032659
C	4.386668	1.426564	1.881593
C	-2.884932	-0.558757	0.352029
C	-3.270727	-1.535031	-0.718825
C	5.554475	0.633060	1.726941
C	4.294706	2.559178	2.849124
C	5.430256	-0.344459	0.787582
C	-3.170256	-2.910792	-0.572040
C	-3.719145	-1.095250	-1.958560
C	-3.507272	-3.808081	-1.567663
C	-4.064334	-1.943280	-2.989815
C	-3.954186	-3.310381	-2.780833
H	1.420082	1.130038	-1.156017
H	0.865937	-0.059766	0.014049
H	-2.095855	1.779042	1.124014
H	-0.916769	0.619381	1.760282
H	0.164120	3.263793	-1.452732
H	-1.028729	2.018196	-1.799028
H	-1.450038	3.360484	-0.738848
H	-3.709373	0.141550	0.536836
H	-2.701258	-1.076071	1.299221
H	6.456862	0.792651	2.301176
H	5.230450	2.670491	3.394842
H	4.084900	3.504186	2.346446
H	3.496885	2.407450	3.577165
H	6.168022	-1.072778	0.486123
H	-3.415959	-4.872268	-1.395878
H	-4.410782	-1.544096	-3.933697
H	-4.220436	-3.995060	-3.574478

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	1.728978
S1	C18	1.704214
F2	C19	1.340153
F3	C20	1.339074
O4	N6	1.364578
O4	C7	1.449965
O5	C14	1.408911
O5	C9	1.405458
N6	C10	1.276374
C7	C11	1.516436
C7	C8	1.531786
C7	C9	1.525547
C8	H24	1.093227
C8	H25	1.092112
C8	C10	1.497646
C9	H27	1.099576
C9	H26	1.099112
C10	C12	1.445084
C11	H28	1.090094
C11	H30	1.090729
C11	H29	1.088947
C12	C13	1.377696
C13	C17	1.492444
C13	C16	1.420331
C14	H32	1.094771
C14	H31	1.097400
C14	C15	1.499559
C15	C19	1.387213
C15	C20	1.389759
C16	H33	1.081442
C16	C18	1.361385
C17	H34	1.088952
C17	H35	1.090754
C17	H36	1.090680
C18	H37	1.079641
C19	C21	1.382018
C20	C22	1.379057
C21	H38	1.081824
C21	C23	1.385359
C22	C23	1.387361
C22	H39	1.081798
C23	H40	1.081456

Solvation input


CPCM Dielectric	-0.02380867Eh
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	-1461.19489539	Eh
Nuclear Repulsion	2018.40681588	Eh
Electronic Energy	-3479.60171127	Eh
One Electron Energy	-6014.99484042	Eh
Two Electron Energy	2535.39312915	Eh
Potential Energy	-2917.33811833	Eh
Kinetic Energy	1456.14322294	Eh
Virial Ratio	2.00346921
Dispersion correction	-0.017942091	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.73890	-9.91193	-0.17302
y	11.49284	-12.95307	-1.46023
z	4.09588	-4.94298	-0.84709
μ [Debye]			4.31341

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1461.19489539	Eh
Final Single Point Energy	-1461.21283748
CPCM Dielectric	-0.02380867	Eh
Nuclear Repulsion	2018.40681588	Eh
Dispersion correction	-0.017942091	Eh

Report data

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