fenpropimorph_CONF83_octanol

Title:	fenpropimorph_CONF83_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437466
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_CONF83_octanol
O	0.843561	3.615657	-0.572024
N	2.205557	1.158854	-0.203376
C	2.539296	-0.063360	0.509642
C	2.657320	-1.280767	-0.423273
C	0.793823	1.200110	-0.535624
C	2.560805	2.346345	0.548719
C	0.439199	2.467190	-1.294729
C	2.221164	3.597818	-0.245001
C	1.979407	-2.529723	0.161571
C	4.115946	-1.561028	-0.763735
C	-1.052026	2.568308	-1.533536
C	2.534366	4.862308	0.524219
C	0.490956	-2.359931	0.278105
C	-3.774968	-1.461460	0.482066
C	-2.291427	-1.810865	0.441791
C	-0.305171	-2.300242	-0.866480
C	-0.138101	-2.174399	1.501297
C	-1.659774	-2.030057	-0.786422
C	-1.501458	-1.905993	1.582745
C	-3.993264	-0.142312	-0.270094
C	-4.291260	-1.293980	1.910275
C	-4.587236	-2.571589	-0.194964
H	1.809460	-0.250688	1.314056
H	3.498290	0.089393	1.013415
H	2.143339	-1.043875	-1.360203
H	0.163110	1.129026	0.370322
H	0.537140	0.343231	-1.161981
H	3.635369	2.335116	0.748646
H	2.049395	2.389277	1.527711
H	0.962676	2.444078	-2.263350
H	2.815502	3.581647	-1.172055
H	2.204287	-3.383679	-0.484531
H	2.410930	-2.758987	1.140632
H	4.603636	-0.670914	-1.165840
H	4.209246	-2.352044	-1.510434
H	4.677010	-1.872396	0.120862
H	-1.302328	3.451471	-2.123007
H	-1.409141	1.694199	-2.079480
H	-1.599837	2.621450	-0.590632
H	3.595804	4.902125	0.770724
H	2.300247	5.750639	-0.064118
H	1.969810	4.912707	1.457275
H	0.145822	-2.451552	-1.841381
H	0.443650	-2.226841	2.414810
H	-2.231205	-1.979099	-1.705917
H	-1.933662	-1.760332	2.563721
H	-3.417780	0.670582	0.178228
H	-5.047067	0.145010	-0.246059
H	-3.699233	-0.216008	-1.318405
H	-3.782909	-0.487568	2.442630
H	-4.180249	-2.207343	2.497977
H	-5.354443	-1.047517	1.891727
H	-4.309245	-2.707196	-1.241210
H	-5.653015	-2.332725	-0.171202
H	-4.450737	-3.529218	0.311432

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	C8	1.415999
O1	C7	1.415905
N2	C5	1.450891
N2	C6	1.449822
N2	C3	1.453817
C3	H24	1.093979
C3	H23	1.102195
C3	C4	1.538291
C4	C10	1.523828
C4	H25	1.094592
C4	C9	1.536717
C5	H27	1.091994
C5	C7	1.519043
C5	H26	1.106160
C6	H28	1.093062
C6	H29	1.105355
C6	C8	1.520372
C7	C11	1.513607
C7	H30	1.101267
C8	H31	1.101330
C8	C12	1.512855
C9	H33	1.094228
C9	C13	1.502630
C9	H32	1.094194
C10	H36	1.092820
C10	H34	1.091711
C10	H35	1.091774
C11	H37	1.090919
C11	H38	1.090712
C11	H39	1.091782
C12	H41	1.090910
C12	H42	1.091722
C12	H40	1.090413
C13	C17	1.387924
C13	C16	1.395513
C14	C20	1.534128
C14	C21	1.527870
C14	C15	1.524664
C14	C22	1.533146
C15	C19	1.390998
C15	C18	1.398405
C16	C18	1.383603
C16	H43	1.084768
C17	H44	1.084293
C17	C19	1.391912
C18	H45	1.083790
C19	H46	1.081819
C20	H48	1.092535
C20	H47	1.092232
C20	H49	1.091257
C21	H50	1.091844
C21	H52	1.091534
C21	H51	1.091764
C22	H54	1.092477
C22	H53	1.091008
C22	H55	1.091843

Solvation input


CPCM Dielectric	-0.01732880Eh
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	-912.09260963	Eh
Nuclear Repulsion	1933.30112328	Eh
Electronic Energy	-2845.39373291	Eh
One Electron Energy	-5076.96114725	Eh
Two Electron Energy	2231.56741434	Eh
Potential Energy	-1819.66836697	Eh
Kinetic Energy	907.57575735	Eh
Virial Ratio	2.00497683
Dispersion correction	-0.028905767	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.01161	4.22140	0.20979
y	3.05613	-3.55993	-0.50380
z	0.17758	-0.09369	0.08390
μ [Debye]			1.40345

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-912.09260963	Eh
Final Single Point Energy	-912.1215154
CPCM Dielectric	-0.0173288	Eh
Nuclear Repulsion	1933.30112328	Eh
Dispersion correction	-0.028905767	Eh

Report data

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