fenpropimorph_CONF3_octanol

Title:	fenpropimorph_CONF3_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437487
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_CONF3_octanol
O	0.093300	2.924480	0.047086
N	1.851786	0.743574	0.333178
C	3.088193	0.008936	0.488015
C	3.163533	-1.284967	-0.325832
C	1.550664	1.610203	1.450300
C	1.760045	1.468068	-0.913872
C	0.171743	2.229037	1.278269
C	0.382229	2.094577	-1.063366
C	2.200765	-2.367782	0.185646
C	4.592564	-1.815921	-0.293152
C	-0.167152	3.198605	2.388508
C	0.266945	2.932399	-2.317594
C	0.738365	-2.040522	0.070953
C	-3.455281	-0.874263	-0.241051
C	-1.998372	-1.316882	-0.159856
C	-0.059264	-1.861656	1.197453
C	0.130717	-1.899044	-1.170774
C	-1.393583	-1.505684	1.084907
C	-1.206334	-1.537741	-1.284626
C	-3.933885	-0.722552	-1.684012
C	-3.609163	0.480648	0.461627
C	-4.345240	-1.909978	0.455172
H	3.198315	-0.252890	1.545856
H	3.961303	0.639336	0.241922
H	2.914734	-1.069860	-1.370910
H	2.298081	2.416280	1.575048
H	1.557315	1.021454	2.371409
H	1.920847	0.786837	-1.752540
H	2.531586	2.258011	-0.989075
H	-0.564559	1.409955	1.279010
H	-0.354115	1.276779	-1.106691
H	2.403043	-3.287333	-0.373417
H	2.444724	-2.589769	1.229612
H	5.296980	-1.091843	-0.706742
H	4.690057	-2.735494	-0.872705
H	4.911935	-2.037667	0.728612
H	-1.164366	3.619480	2.251944
H	-0.155711	2.688396	3.352163
H	0.547248	4.022852	2.435447
H	-0.731191	3.362148	-2.414030
H	0.991591	3.748919	-2.323755
H	0.445826	2.317852	-3.200343
H	0.376199	-1.978590	2.183768
H	0.710710	-2.054347	-2.074263
H	-1.966975	-1.359673	1.993134
H	-1.620577	-1.423148	-2.277659
H	-3.868980	-1.658650	-2.241356
H	-3.366059	0.033333	-2.229911
H	-4.979582	-0.411238	-1.695255
H	-3.343641	0.426444	1.518617
H	-4.643157	0.828338	0.403789
H	-2.977530	1.242645	-0.000952
H	-4.088756	-2.030747	1.508778
H	-4.260802	-2.888969	-0.020249
H	-5.393971	-1.608432	0.408686

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	1.416194
O1	C8	1.416094
N2	C3	1.446503
N2	C6	1.445144
N2	C5	1.445573
C3	H24	1.104666
C3	H23	1.095312
C3	C4	1.530427
C4	C10	1.524831
C4	H25	1.095609
C4	C9	1.536561
C5	C7	1.521175
C5	H27	1.093212
C5	H26	1.106325
C6	H29	1.106771
C6	H28	1.092381
C6	C8	1.520934
C7	H30	1.101379
C7	C11	1.512462
C8	C12	1.512721
C8	H31	1.101305
C9	H33	1.094833
C9	C13	1.502953
C9	H32	1.095008
C10	H36	1.093239
C10	H34	1.091580
C10	H35	1.091330
C11	H38	1.090447
C11	H37	1.090973
C11	H39	1.091766
C12	H41	1.091721
C12	H42	1.090373
C12	H40	1.090990
C13	C16	1.391836
C13	C17	1.389654
C14	C20	1.527814
C14	C15	1.524824
C14	C22	1.532795
C14	C21	1.534021
C15	C19	1.393273
C15	C18	1.396729
C16	C18	1.385565
C16	H43	1.084490
C17	C19	1.389679
C17	H44	1.084806
C18	H45	1.083962
C19	H46	1.082055
C20	H48	1.091693
C20	H49	1.091112
C20	H47	1.091386
C21	H51	1.092418
C21	H50	1.091177
C21	H52	1.092510
C22	H54	1.091594
C22	H55	1.092212
C22	H53	1.091080

Solvation input


CPCM Dielectric	-0.01690668Eh
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	-912.09115919	Eh
Nuclear Repulsion	2006.47165944	Eh
Electronic Energy	-2918.56281863	Eh
One Electron Energy	-5223.73080608	Eh
Two Electron Energy	2305.16798745	Eh
Potential Energy	-1819.66943719	Eh
Kinetic Energy	907.57827800	Eh
Virial Ratio	2.00497244
Dispersion correction	-0.031842548	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.09017	2.59060	0.50043
y	3.50284	-3.95164	-0.44880
z	-0.58815	0.64491	0.05676
μ [Debye]			1.71468

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-912.09115919	Eh
Final Single Point Energy	-912.12300174
CPCM Dielectric	-0.01690668	Eh
Nuclear Repulsion	2006.47165944	Eh
Dispersion correction	-0.031842548	Eh

Report data

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