fenpropimorph_CONF85_gas

Title:	fenpropimorph_CONF85_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437504
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_CONF85_gas
O	3.506159	4.534977	-0.069198
N	2.580790	1.880935	-0.294420
C	2.376333	0.499548	0.080646
C	0.948679	-0.003370	-0.141072
C	1.953901	2.819261	0.611503
C	3.980180	2.207919	-0.462992
C	2.139149	4.245199	0.110996
C	4.135060	3.639029	-0.956321
C	0.862201	-1.470855	0.301876
C	0.517033	0.181514	-1.588741
C	1.567991	5.263732	1.074822
C	5.588175	4.045166	-1.080834
C	-0.535074	-2.021460	0.277976
C	-4.636821	-3.503884	0.234334
C	-3.198393	-2.998558	0.223829
C	-0.973806	-2.866053	-0.730579
C	-1.453243	-1.673309	1.266107
C	-2.278032	-3.344865	-0.758258
C	-2.750591	-2.149772	1.238382
C	-5.596857	-2.308185	0.191990
C	-4.883733	-4.312413	1.514450
C	-4.944318	-4.401901	-0.963803
H	2.670890	0.317467	1.130712
H	3.046457	-0.112890	-0.532699
H	0.264227	0.565974	0.498759
H	2.361278	2.735149	1.636886
H	0.883465	2.611168	0.674301
H	4.416285	1.528541	-1.200432
H	4.554859	2.084234	0.473778
H	1.615735	4.324941	-0.855883
H	3.652657	3.701319	-1.945468
H	1.508344	-2.076331	-0.341982
H	1.268865	-1.561744	1.314291
H	0.611978	1.222684	-1.892750
H	-0.516607	-0.128332	-1.741135
H	1.144138	-0.412759	-2.258673
H	1.699481	6.276074	0.694317
H	0.500303	5.096317	1.218502
H	2.055930	5.201691	2.048304
H	5.675722	5.070691	-1.438252
H	6.100225	3.975755	-0.120304
H	6.105731	3.398442	-1.789818
H	-0.286538	-3.159625	-1.515668
H	-1.144852	-1.021287	2.075903
H	-2.563774	-4.000727	-1.569103
H	-3.426226	-1.852935	2.031683
H	-6.634531	-2.648595	0.200868
H	-5.445381	-1.716390	-0.711779
H	-5.463765	-1.643844	1.046361
H	-4.210765	-5.168863	1.574069
H	-5.908779	-4.688297	1.539351
H	-4.733861	-3.712948	2.412983
H	-4.810049	-3.879041	-1.912236
H	-5.983026	-4.732991	-0.920953
H	-4.320226	-5.297021	-0.977756

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	1.408956
O1	C8	1.408981
N2	C6	1.446937
N2	C3	1.445928
N2	C5	1.447115
C3	C4	1.529798
C3	H23	1.105693
C3	H24	1.095600
C4	C9	1.535315
C4	H25	1.096363
C4	C10	1.521922
C5	H26	1.106545
C5	C7	1.522538
C5	H27	1.092282
C6	H28	1.093417
C6	H29	1.105935
C6	C8	1.521656
C7	C11	1.514131
C7	H30	1.102350
C8	C12	1.513933
C8	H31	1.102272
C9	H33	1.094815
C9	H32	1.094831
C9	C13	1.502037
C10	H34	1.088793
C10	H35	1.089789
C10	H36	1.093266
C11	H39	1.090688
C11	H37	1.089454
C11	H38	1.090243
C12	H41	1.090702
C12	H40	1.089547
C12	H42	1.090309
C13	C16	1.386725
C13	C17	1.393071
C14	C15	1.524644
C14	C21	1.534074
C14	C22	1.528568
C14	C20	1.534001
C15	C18	1.389780
C15	C19	1.396525
C16	C18	1.389616
C16	H43	1.083922
C17	H44	1.084439
C17	C19	1.382352
C18	H45	1.081329
C19	H46	1.083477
C20	H48	1.090855
C20	H47	1.092120
C20	H49	1.090418
C21	H52	1.090496
C21	H51	1.092075
C21	H50	1.090847
C22	H55	1.091295
C22	H53	1.091300
C22	H54	1.091041

Total SCF energy

	Value	Units
Total Energy	-912.07558151	Eh
Nuclear Repulsion	1805.87437030	Eh
Electronic Energy	-2717.94995181	Eh
One Electron Energy	-4821.38173067	Eh
Two Electron Energy	2103.43177886	Eh
Potential Energy	-1819.68492140	Eh
Kinetic Energy	907.60933989	Eh
Virial Ratio	2.00492089
Dispersion correction	-0.025436057	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.98113	4.79410	-0.18703
y	0.22524	-0.56081	-0.33556
z	-0.97719	0.95383	-0.02336
μ [Debye]			0.97828

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-912.07558151	Eh
Final Single Point Energy	-912.10101757
Nuclear Repulsion	1805.8743703	Eh
Dispersion correction	-0.025436057	Eh

Report data

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