fenpropimorph_CONF102_octanol

Title:	fenpropimorph_CONF102_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437498
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_CONF102_octanol
O	2.835292	4.346138	-0.464602
N	1.820224	1.761211	0.065393
C	1.483614	0.383305	-0.234508
C	1.888707	-0.613195	0.850772
C	3.246591	2.016625	0.026990
C	1.129210	2.681408	-0.816599
C	3.544135	3.464451	0.386141
C	1.437879	4.120198	-0.437125
C	1.503867	-2.049169	0.443088
C	1.325166	-0.223238	2.210024
C	5.017556	3.786598	0.264749
C	0.783641	5.109990	-1.375339
C	0.030375	-2.291134	0.265795
C	-4.266707	-2.861441	-0.278589
C	-2.767846	-2.679402	-0.062450
C	-0.778812	-2.672456	1.330010
C	-0.585712	-2.126811	-0.974980
C	-2.147665	-2.860344	1.170756
C	-1.948587	-2.313700	-1.133749
C	-4.996056	-3.244494	1.008272
C	-4.501838	-3.967711	-1.314359
C	-4.864734	-1.547370	-0.797569
H	1.918582	0.065428	-1.199689
H	0.397624	0.337948	-0.358115
H	2.980988	-0.624304	0.930673
H	3.674700	1.790477	-0.967427
H	3.758497	1.375918	0.748038
H	0.052031	2.517231	-0.730153
H	1.396337	2.521358	-1.877436
H	3.222012	3.626517	1.426830
H	1.062122	4.288856	0.584306
H	2.024589	-2.297521	-0.486196
H	1.894020	-2.730315	1.203986
H	1.735762	0.728377	2.548442
H	1.565886	-0.971703	2.967913
H	0.238383	-0.116326	2.182115
H	5.374603	3.638995	-0.756271
H	5.219976	4.819710	0.550718
H	5.602685	3.142823	0.922151
H	0.995978	6.137176	-1.075787
H	1.127605	4.975703	-2.402670
H	-0.299272	4.981861	-1.363858
H	-0.338012	-2.830944	2.307782
H	0.012302	-1.848164	-1.835523
H	-2.725123	-3.155185	2.036823
H	-2.375675	-2.170415	-2.119341
H	-4.894304	-2.482642	1.783794
H	-4.641853	-4.192151	1.418741
H	-6.062817	-3.358628	0.806715
H	-4.096392	-4.923092	-0.975101
H	-4.040927	-3.735297	-2.275819
H	-5.571201	-4.105329	-1.490983
H	-4.421426	-1.241341	-1.746308
H	-4.716147	-0.734026	-0.084372
H	-5.939859	-1.653119	-0.959750

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	1.415827
O1	C7	1.415484
N2	C5	1.449563
N2	C3	1.449783
N2	C6	1.449887
C3	H23	1.105358
C3	C4	1.528053
C3	H24	1.093943
C4	H25	1.095256
C4	C10	1.522239
C4	C9	1.541535
C5	C7	1.521092
C5	H27	1.092000
C5	H26	1.106022
C6	C8	1.519669
C6	H29	1.105598
C6	H28	1.093042
C7	C11	1.513104
C7	H30	1.101391
C8	C12	1.512601
C8	H31	1.101345
C9	H32	1.093800
C9	H33	1.093227
C9	C13	1.503715
C10	H34	1.090269
C10	H35	1.092036
C10	H36	1.092386
C11	H38	1.090904
C11	H39	1.090413
C11	H37	1.091674
C12	H41	1.091675
C12	H40	1.090839
C12	H42	1.090527
C13	C17	1.395023
C13	C16	1.390232
C14	C21	1.533603
C14	C15	1.525267
C14	C20	1.527970
C14	C22	1.534197
C15	C18	1.392179
C15	C19	1.397356
C16	C18	1.390835
C16	H43	1.084187
C17	H44	1.084343
C17	C19	1.384761
C18	H45	1.081878
C19	H46	1.083663
C20	H47	1.091882
C20	H49	1.091618
C20	H48	1.091787
C21	H50	1.091895
C21	H52	1.092553
C21	H51	1.091266
C22	H55	1.092419
C22	H54	1.091905
C22	H53	1.091000

Solvation input


CPCM Dielectric	-0.01708298Eh
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	-912.09438607	Eh
Nuclear Repulsion	1848.15952578	Eh
Electronic Energy	-2760.25391185	Eh
One Electron Energy	-4906.58600076	Eh
Two Electron Energy	2146.33208891	Eh
Potential Energy	-1819.66036482	Eh
Kinetic Energy	907.56597875	Eh
Virial Ratio	2.00498962
Dispersion correction	-0.026280905	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.37963	5.16038	-0.21925
y	1.61395	-2.19131	-0.57736
z	-0.23139	0.28432	0.05293
μ [Debye]			1.57553

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-912.09438607	Eh
Final Single Point Energy	-912.12066697
CPCM Dielectric	-0.01708298	Eh
Nuclear Repulsion	1848.15952578	Eh
Dispersion correction	-0.026280905	Eh

Report data

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