fenpropimorph_CONF48_gas

Title:	fenpropimorph_CONF48_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437509
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_CONF48_gas
O	1.691305	4.017405	-0.591189
N	1.785553	1.276258	0.053016
C	2.132148	0.088027	0.803622
C	2.593240	-1.085337	-0.058365
C	0.997989	2.204914	0.834827
C	2.928326	1.946705	-0.527272
C	0.568551	3.387903	-0.018948
C	2.478977	3.138937	-1.360462
C	1.594644	-1.407782	-1.185202
C	2.879734	-2.286297	0.835909
C	-0.186673	4.423905	0.786291
C	3.654851	3.924057	-1.903334
C	0.191263	-1.673054	-0.715880
C	-3.864793	-2.341214	0.750180
C	-2.442592	-2.137742	0.239689
C	-0.212153	-2.930446	-0.286856
C	-0.756253	-0.651914	-0.677557
C	-1.499557	-3.157767	0.184184
C	-2.037626	-0.879971	-0.209737
C	-4.119084	-3.780305	1.198033
C	-4.859120	-2.005523	-0.369290
C	-4.110970	-1.416195	1.949471
H	1.241413	-0.226645	1.355736
H	2.905014	0.299942	1.564207
H	3.537417	-0.820586	-0.547793
H	1.548337	2.577196	1.718547
H	0.108142	1.686108	1.202239
H	3.469432	1.254734	-1.176941
H	3.640473	2.287756	0.247429
H	-0.084605	3.002494	-0.820193
H	1.880900	2.747665	-2.200083
H	1.583781	-0.573981	-1.889267
H	1.969526	-2.274450	-1.737412
H	1.988600	-2.609152	1.376531
H	3.644167	-2.047678	1.577246
H	3.242929	-3.135473	0.254999
H	-0.499876	5.255743	0.156464
H	-1.079911	3.984708	1.231221
H	0.432750	4.822166	1.590726
H	4.287148	3.287727	-2.522826
H	3.317046	4.759006	-2.516061
H	4.265700	4.324081	-1.093265
H	0.486652	-3.758268	-0.324849
H	-0.474424	0.337212	-1.016654
H	-1.755604	-4.157996	0.506023
H	-2.736816	-0.052071	-0.201178
H	-5.144957	-3.881147	1.555733
H	-3.460240	-4.078093	2.015518
H	-3.989474	-4.492373	0.381194
H	-4.765041	-0.972607	-0.705343
H	-5.886418	-2.145496	-0.026180
H	-4.703846	-2.648669	-1.236623
H	-3.418600	-1.635939	2.763426
H	-5.127076	-1.541383	2.329304
H	-3.987493	-0.365037	1.687021

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	1.408655
O1	C8	1.408515
N2	C6	1.446431
N2	C5	1.447027
N2	C3	1.447560
C3	H23	1.094192
C3	H24	1.104862
C3	C4	1.527223
C4	H25	1.095948
C4	C9	1.539781
C4	C10	1.524503
C5	H26	1.105639
C5	C7	1.520793
C5	H27	1.093608
C6	H28	1.092561
C6	H29	1.106178
C6	C8	1.522346
C7	H30	1.103244
C7	C11	1.513959
C8	C12	1.514531
C8	H31	1.102612
C9	H33	1.093886
C9	H32	1.091352
C9	C13	1.503366
C10	H36	1.091085
C10	H35	1.091273
C10	H34	1.091159
C11	H39	1.090602
C11	H37	1.089373
C11	H38	1.090289
C12	H42	1.090581
C12	H40	1.090177
C12	H41	1.089351
C13	C16	1.388467
C13	C17	1.393550
C14	C15	1.524683
C14	C20	1.528470
C14	C21	1.534467
C14	C22	1.534458
C15	C18	1.390269
C15	C19	1.395697
C16	C18	1.389591
C16	H43	1.084002
C17	H44	1.082952
C17	C19	1.383034
C18	H45	1.081480
C19	H46	1.083678
C20	H47	1.091116
C20	H49	1.091359
C20	H48	1.091345
C21	H51	1.092089
C21	H52	1.090877
C21	H50	1.090274
C22	H53	1.090957
C22	H55	1.090440
C22	H54	1.091978

Total SCF energy

	Value	Units
Total Energy	-912.07485126	Eh
Nuclear Repulsion	1910.75892966	Eh
Electronic Energy	-2822.83378092	Eh
One Electron Energy	-5031.24755616	Eh
Two Electron Energy	2208.41377525	Eh
Potential Energy	-1819.69240869	Eh
Kinetic Energy	907.61755744	Eh
Virial Ratio	2.00491098
Dispersion correction	-0.028190260	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.26909	3.34479	0.07570
y	-0.83974	0.52278	-0.31696
z	5.14419	-5.01027	0.13392
μ [Debye]			0.89553

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-912.07485126	Eh
Final Single Point Energy	-912.10304152
Nuclear Repulsion	1910.75892966	Eh
Dispersion correction	-0.028190260	Eh

Report data

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