fenpropimorph_CONF36_gas

Title:	fenpropimorph_CONF36_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437514
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_CONF36_gas
O	1.745680	4.040699	-0.513055
N	1.799894	1.289720	0.093175
C	2.143221	0.084367	0.816714
C	2.575253	-1.081179	-0.070551
C	1.063340	2.225186	0.915051
C	2.934191	1.942312	-0.523006
C	0.631011	3.431310	0.095255
C	2.476557	3.152383	-1.325859
C	1.567472	-1.363212	-1.199488
C	2.838965	-2.304953	0.799535
C	-0.066819	4.471706	0.945359
C	3.642760	3.915027	-1.918991
C	0.167057	-1.646994	-0.732167
C	-3.890222	-2.394424	0.690176
C	-2.466706	-2.162512	0.195855
C	-0.241901	-2.928582	-0.388921
C	-0.773108	-0.624566	-0.616522
C	-1.529505	-3.181460	0.067907
C	-2.054566	-0.878094	-0.162169
C	-4.160831	-3.864891	1.007033
C	-4.884603	-1.948625	-0.389885
C	-4.121554	-1.577140	1.968000
H	1.257119	-0.226736	1.378564
H	2.931495	0.272743	1.567864
H	3.523142	-0.826522	-0.558120
H	1.653411	2.570656	1.784011
H	0.174643	1.722487	1.307250
H	3.435349	1.246685	-1.200105
H	3.682311	2.260528	0.226917
H	-0.063185	3.074805	-0.684732
H	1.830837	2.782097	-2.139409
H	1.551606	-0.506613	-1.875777
H	1.937340	-2.211058	-1.783379
H	1.940302	-2.622205	1.331147
H	3.606133	-2.095678	1.546859
H	3.187551	-3.148855	0.202169
H	-0.372474	5.326492	0.342960
H	-0.960158	4.049706	1.406709
H	0.586941	4.833402	1.739997
H	4.211497	3.277347	-2.596294
H	3.294266	4.778261	-2.484983
H	4.317855	4.270993	-1.139621
H	0.452781	-3.755096	-0.486632
H	-0.486485	0.384079	-0.887627
H	-1.790820	-4.200441	0.318596
H	-2.748934	-0.049007	-0.091774
H	-5.189369	-3.987188	1.350120
H	-3.509275	-4.240622	1.797826
H	-4.033207	-4.502557	0.130649
H	-4.786794	-0.888656	-0.625963
H	-5.911767	-2.115859	-0.058715
H	-4.734646	-2.506594	-1.315184
H	-3.431829	-1.879528	2.757276
H	-5.139098	-1.720602	2.337610
H	-3.981760	-0.508686	1.800431

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	1.408504
O1	C8	1.408523
N2	C6	1.446439
N2	C5	1.446751
N2	C3	1.447155
C3	H23	1.094366
C3	H24	1.105028
C3	C4	1.527216
C4	H25	1.095932
C4	C9	1.539371
C4	C10	1.524538
C5	H26	1.105724
C5	C7	1.521088
C5	H27	1.093759
C6	H29	1.106042
C6	C8	1.522588
C6	H28	1.092483
C7	C11	1.513958
C7	H30	1.103351
C8	C12	1.514418
C8	H31	1.102692
C9	H32	1.091504
C9	H33	1.093880
C9	C13	1.503357
C10	H36	1.091114
C10	H35	1.091254
C10	H34	1.091263
C11	H37	1.089481
C11	H38	1.090405
C11	H39	1.090723
C12	H42	1.090817
C12	H40	1.090338
C12	H41	1.089481
C13	C17	1.393787
C13	C16	1.388356
C14	C15	1.524642
C14	C20	1.528365
C14	C21	1.534295
C14	C22	1.534373
C15	C18	1.390313
C15	C19	1.395625
C16	H43	1.084092
C16	C18	1.389447
C17	H44	1.083058
C17	C19	1.383057
C18	H45	1.081412
C19	H46	1.083738
C20	H48	1.091354
C20	H47	1.091126
C20	H49	1.091309
C21	H51	1.092111
C21	H52	1.090869
C21	H50	1.090337
C22	H54	1.092057
C22	H55	1.090512
C22	H53	1.090924

Total SCF energy

	Value	Units
Total Energy	-912.07509679	Eh
Nuclear Repulsion	1907.37165604	Eh
Electronic Energy	-2819.44675284	Eh
One Electron Energy	-5024.47010294	Eh
Two Electron Energy	2205.02335011	Eh
Potential Energy	-1819.69086538	Eh
Kinetic Energy	907.61576859	Eh
Virial Ratio	2.00491323
Dispersion correction	-0.028081445	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.27856	3.35020	0.07165
y	-1.07362	0.75877	-0.31484
z	4.99447	-4.87173	0.12274
μ [Debye]			0.87802

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-912.07509679	Eh
Final Single Point Energy	-912.10317824
Nuclear Repulsion	1907.37165604	Eh
Dispersion correction	-0.028081445	Eh

Report data

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