fenpropimorph_CONF13_gas

Title:	fenpropimorph_CONF13_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437522
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_CONF13_gas
O	0.172287	2.927950	-0.039703
N	2.004255	0.819130	0.303213
C	3.247220	0.090402	0.282587
C	3.131125	-1.341660	-0.241092
C	2.028464	1.975890	1.167666
C	1.513626	1.175881	-1.008042
C	0.641451	2.600802	1.246983
C	0.135264	1.809512	-0.899549
C	2.129486	-2.181817	0.564556
C	4.510250	-1.994776	-0.210959
C	0.634241	3.864342	2.081821
C	-0.384010	2.267176	-2.245571
C	0.673340	-1.868219	0.351924
C	-3.548035	-0.993396	-0.326681
C	-2.080504	-1.308306	-0.059213
C	-0.131353	-1.399196	1.379090
C	0.070291	-2.070770	-0.886185
C	-1.477806	-1.128619	1.181491
C	-1.270745	-1.791296	-1.087768
C	-4.267462	-0.481063	0.921345
C	-4.266498	-2.261519	-0.805348
C	-3.642514	0.090306	-1.408981
H	3.620145	0.036789	1.311843
H	4.027340	0.620432	-0.295363
H	2.805438	-1.319564	-1.286946
H	2.753638	2.740850	0.830483
H	2.334132	1.664346	2.170759
H	1.426687	0.280153	-1.624910
H	2.201664	1.869143	-1.529143
H	-0.028884	1.854271	1.703566
H	-0.543090	1.046870	-0.487864
H	2.292767	-3.235082	0.312535
H	2.371836	-2.090518	1.628244
H	5.241278	-1.411793	-0.772876
H	4.484940	-2.995629	-0.643133
H	4.880813	-2.088762	0.812448
H	-0.365561	4.295298	2.125068
H	0.951491	3.650351	3.102878
H	1.308459	4.614632	1.666673
H	-1.371383	2.718552	-2.149914
H	0.282087	3.001967	-2.700519
H	-0.470667	1.416777	-2.922768
H	0.303263	-1.225998	2.356338
H	0.657180	-2.456871	-1.712944
H	-2.052996	-0.760731	2.020113
H	-1.690329	-1.961968	-2.072136
H	-3.827350	0.444241	1.297151
H	-4.258895	-1.214471	1.729353
H	-5.311704	-0.270109	0.685849
H	-3.836670	-2.654533	-1.727285
H	-5.321337	-2.055196	-0.998994
H	-4.210909	-3.050314	-0.053889
H	-3.141613	1.006165	-1.090211
H	-4.685865	0.334579	-1.619867
H	-3.184079	-0.224781	-2.346958

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	1.408084
O1	C8	1.411244
N2	C3	1.440983
N2	C6	1.444776
N2	C5	1.444285
C3	H24	1.106140
C3	C4	1.529222
C3	H23	1.096045
C4	H25	1.095614
C4	C10	1.526255
C4	C9	1.535647
C5	H26	1.106677
C5	H27	1.093932
C5	C7	1.523355
C6	H28	1.091061
C6	H29	1.107048
C6	C8	1.520901
C7	C11	1.514444
C7	H30	1.102327
C8	H31	1.100578
C8	C12	1.513564
C9	H32	1.095236
C9	H33	1.094761
C9	C13	1.504632
C10	H35	1.090469
C10	H34	1.090881
C10	H36	1.092480
C11	H39	1.090804
C11	H38	1.090411
C11	H37	1.089586
C12	H40	1.089861
C12	H42	1.090543
C12	H41	1.091137
C13	C16	1.386573
C13	C17	1.391980
C14	C20	1.528931
C14	C15	1.524583
C14	C21	1.534095
C14	C22	1.534506
C15	C18	1.390999
C15	C19	1.395319
C16	C18	1.387513
C16	H43	1.083468
C17	C19	1.384601
C17	H44	1.084916
C18	H45	1.081421
C19	H46	1.083587
C20	H47	1.091383
C20	H49	1.091055
C20	H48	1.091255
C21	H51	1.092132
C21	H50	1.090495
C21	H52	1.090861
C22	H53	1.091473
C22	H54	1.092119
C22	H55	1.090524

Total SCF energy

	Value	Units
Total Energy	-912.07217930	Eh
Nuclear Repulsion	2005.09676297	Eh
Electronic Energy	-2917.16894227	Eh
One Electron Energy	-5220.16959548	Eh
Two Electron Energy	2303.00065321	Eh
Potential Energy	-1819.69371837	Eh
Kinetic Energy	907.62153907	Eh
Virial Ratio	2.00490363
Dispersion correction	-0.031995088	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.21687	2.49673	0.27986
y	2.31360	-2.67834	-0.36474
z	-2.27172	2.33152	0.05980
μ [Debye]			1.17840

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-912.0721793	Eh
Final Single Point Energy	-912.10417439
Nuclear Repulsion	2005.09676297	Eh
Dispersion correction	-0.031995088	Eh

Report data

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