fenpropimorph_CONF27_octanol

Title:	fenpropimorph_CONF27_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437489
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C20H33NO
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

55
fenpropimorph_CONF27_octanol
O	0.212711	3.020398	0.353225
N	1.988561	0.831018	0.439017
C	3.228818	0.103476	0.293962
C	3.097417	-1.269716	-0.365280
C	2.084179	1.912307	1.396299
C	1.459366	1.319022	-0.815987
C	0.724682	2.564860	1.592211
C	0.106869	1.978074	-0.600571
C	2.128976	-2.198375	0.386633
C	4.481155	-1.908080	-0.439778
C	0.787045	3.744219	2.537300
C	-0.454767	2.561929	-1.877562
C	0.664049	-1.944278	0.156033
C	-3.562148	-1.091300	-0.547604
C	-2.095549	-1.441094	-0.318156
C	-0.189196	-1.553820	1.184884
C	0.102467	-2.106946	-1.105031
C	-1.532438	-1.306771	0.953984
C	-1.245844	-1.858664	-1.338989
C	-4.018462	-1.410558	-1.970685
C	-3.747893	0.412789	-0.308906
C	-4.451306	-1.873565	0.425993
H	3.643493	-0.048415	1.296563
H	3.981416	0.693742	-0.260015
H	2.737364	-1.149934	-1.392886
H	2.816942	2.682173	1.089611
H	2.423126	1.511589	2.355341
H	1.328718	0.489103	-1.512726
H	2.146907	2.040176	-1.297502
H	0.044800	1.803799	2.006928
H	-0.585242	1.209796	-0.223122
H	2.347447	-3.227392	0.082530
H	2.348031	-2.149556	1.457819
H	5.191196	-1.266067	-0.964732
H	4.449686	-2.862091	-0.968425
H	4.885582	-2.098299	0.557764
H	-0.198815	4.190284	2.676218
H	1.143897	3.424958	3.516992
H	1.462801	4.518496	2.168940
H	-1.421679	3.036218	-1.703215
H	0.216389	3.307445	-2.308818
H	-0.603203	1.774425	-2.617361
H	0.208573	-1.418384	2.184186
H	0.724908	-2.429351	-1.932988
H	-2.145959	-0.984070	1.787064
H	-1.621701	-1.997672	-2.344013
H	-3.915345	-2.471314	-2.208581
H	-3.465604	-0.842224	-2.720997
H	-5.072865	-1.152630	-2.086798
H	-3.474979	0.702706	0.707315
H	-4.789875	0.703367	-0.463865
H	-3.135727	1.000077	-0.997187
H	-4.342175	-2.951116	0.287102
H	-5.502624	-1.624391	0.265179
H	-4.223389	-1.649218	1.468895

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	C7	1.415880
O1	C8	1.416816
N2	C6	1.446800
N2	C5	1.447314
N2	C3	1.445197
C3	H23	1.095552
C3	C4	1.528896
C3	H24	1.105309
C4	H25	1.095427
C4	C10	1.525709
C4	C9	1.538070
C5	H26	1.106206
C5	H27	1.093262
C5	C7	1.520671
C6	H28	1.091458
C6	H29	1.106631
C6	C8	1.519869
C7	C11	1.512604
C7	H30	1.101564
C8	C12	1.512292
C8	H31	1.100789
C9	H32	1.095027
C9	H33	1.094444
C9	C13	1.504577
C10	H35	1.091144
C10	H34	1.091749
C10	H36	1.093085
C11	H39	1.091714
C11	H38	1.090444
C11	H37	1.090959
C12	H42	1.090641
C12	H40	1.090993
C12	H41	1.091891
C13	C16	1.392487
C13	C17	1.390006
C14	C21	1.534197
C14	C15	1.525095
C14	C20	1.528171
C14	C22	1.533112
C15	C18	1.397668
C15	C19	1.392287
C16	H43	1.084051
C16	C18	1.385152
C17	C19	1.390799
C17	H44	1.084846
C18	H45	1.083774
C19	H46	1.081973
C20	H49	1.091684
C20	H47	1.091985
C20	H48	1.091615
C21	H51	1.092783
C21	H50	1.091439
C21	H52	1.092422
C22	H55	1.090836
C22	H54	1.092345
C22	H53	1.091932

Solvation input


CPCM Dielectric	-0.01625375Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-912.09176666	Eh
Nuclear Repulsion	1990.78356290	Eh
Electronic Energy	-2902.87532957	Eh
One Electron Energy	-5192.20729958	Eh
Two Electron Energy	2289.33197001	Eh
Potential Energy	-1819.66514097	Eh
Kinetic Energy	907.57337430	Eh
Virial Ratio	2.00497854
Dispersion correction	-0.031282770	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.19699	2.69228	0.49529
y	2.81852	-3.26566	-0.44715
z	-2.01333	2.02194	0.00861
μ [Debye]			1.69621

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-912.09176666	Eh
Final Single Point Energy	-912.12304943
CPCM Dielectric	-0.01625375	Eh
Nuclear Repulsion	1990.7835629	Eh
Dispersion correction	-0.031282770	Eh

Report data

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