fenpropimorph_CONF28_octanol

Title:	fenpropimorph_CONF28_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437488
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_CONF28_octanol
O	1.934508	4.107695	-0.036472
N	1.848416	1.295409	0.175494
C	2.136872	-0.017816	0.714734
C	2.476255	-1.074543	-0.335444
C	1.172735	2.143306	1.135509
C	3.016991	1.970709	-0.350523
C	0.789286	3.467275	0.495547
C	2.625779	3.302486	-0.973234
C	1.416804	-1.175689	-1.447961
C	2.724052	-2.409495	0.356769
C	0.140972	4.410249	1.485318
C	3.830342	4.079333	-1.457203
C	0.033805	-1.528217	-0.975073
C	-3.948288	-2.510801	0.530615
C	-2.559127	-2.196762	-0.014823
C	-0.869511	-0.542940	-0.574280
C	-0.396335	-2.848214	-0.904733
C	-2.130472	-0.869865	-0.105228
C	-1.664251	-3.176478	-0.435510
C	-5.008477	-1.843130	-0.353646
C	-4.063489	-1.966024	1.960340
C	-4.230517	-4.011619	0.568636
H	1.252273	-0.350809	1.266479
H	2.956527	0.020477	1.453906
H	3.411150	-0.793186	-0.832075
H	1.792849	2.336812	2.030250
H	0.264365	1.640468	1.477802
H	3.484354	1.356174	-1.122886
H	3.779648	2.140761	0.432172
H	0.079956	3.255305	-0.320359
H	1.965066	3.092807	-1.829148
H	1.384635	-0.226821	-1.987103
H	1.755018	-1.927636	-2.166374
H	3.000990	-3.184234	-0.360455
H	1.842651	-2.759169	0.898570
H	3.539195	-2.330562	1.079184
H	0.808799	4.637729	2.318281
H	-0.141897	5.349644	1.008422
H	-0.765701	3.962945	1.894312
H	4.515429	4.306978	-0.638313
H	4.378117	3.502402	-2.203083
H	3.531940	5.019385	-1.923296
H	-0.577476	0.498709	-0.630964
H	0.265638	-3.644304	-1.226939
H	-2.791657	-0.065320	0.195421
H	-1.939389	-4.222333	-0.402301
H	-4.962047	-2.213577	-1.379808
H	-4.892992	-0.758533	-0.387613
H	-6.010653	-2.051280	0.028652
H	-5.050301	-2.183712	2.375520
H	-3.925192	-0.884518	2.001825
H	-3.319748	-2.420315	2.618251
H	-5.229294	-4.188931	0.972044
H	-3.524650	-4.547837	1.206076
H	-4.198785	-4.464659	-0.424364

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	1.415535
N2	C3	1.448636
N2	C6	1.448548
N2	C5	1.448138
C3	H23	1.094451
C3	H24	1.104389
C3	C4	1.527981
C4	H25	1.095369
C4	C9	1.539598
C4	C10	1.524027
C5	H26	1.105689
C5	C7	1.519697
C5	H27	1.093228
C6	H28	1.092074
C6	H29	1.105972
C6	C8	1.521330
C7	C11	1.512996
C7	H30	1.101718
C8	C12	1.512841
C8	H31	1.101406
C9	H32	1.091815
C9	H33	1.093586
C9	C13	1.503524
C10	H36	1.092049
C10	H35	1.092103
C10	H34	1.091479
C11	H38	1.090829
C11	H39	1.090602
C11	H37	1.091589
C12	H40	1.091672
C12	H41	1.090525
C12	H42	1.090864
C13	C16	1.395488
C13	C17	1.390094
C14	C21	1.534329
C14	C22	1.527597
C14	C15	1.525087
C14	C20	1.533526
C15	C19	1.391986
C15	C18	1.397345
C16	C18	1.384526
C16	H43	1.083296
C17	H44	1.084336
C17	C19	1.391236
C18	H45	1.083904
C19	H46	1.081950
C20	H48	1.091257
C20	H49	1.092628
C20	H47	1.091968
C21	H51	1.091101
C21	H50	1.092502
C21	H52	1.091961
C22	H53	1.091665
C22	H54	1.091837
C22	H55	1.091925

Solvation input


CPCM Dielectric	-0.01569213Eh
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	-912.09395834	Eh
Nuclear Repulsion	1897.23986806	Eh
Electronic Energy	-2809.33382640	Eh
One Electron Energy	-5004.72423730	Eh
Two Electron Energy	2195.39041090	Eh
Potential Energy	-1819.66397927	Eh
Kinetic Energy	907.57002092	Eh
Virial Ratio	2.00498467
Dispersion correction	-0.027778648	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.01222	3.09154	0.07932
y	-1.90944	1.32791	-0.58153
z	5.17200	-5.03892	0.13308
μ [Debye]			1.52968

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-912.09395834	Eh
Final Single Point Energy	-912.12173699
CPCM Dielectric	-0.01569213	Eh
Nuclear Repulsion	1897.23986806	Eh
Dispersion correction	-0.027778648	Eh

Report data

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