fenpropimorph_CONF31_gas

Title:	fenpropimorph_CONF31_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437515
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_CONF31_gas
O	1.922343	4.073043	-0.442110
N	1.821653	1.315771	0.134398
C	2.087469	0.086134	0.848616
C	2.494663	-1.086069	-0.042151
C	1.123224	2.281566	0.954772
C	2.999902	1.914190	-0.453743
C	0.767253	3.515402	0.139424
C	2.623494	3.156710	-1.249723
C	1.504948	-1.321093	-1.197612
C	2.687821	-2.327989	0.820421
C	0.105718	4.582795	0.985463
C	3.841485	3.862741	-1.807423
C	0.100484	-1.628854	-0.760078
C	-3.960110	-2.457629	0.605046
C	-2.535290	-2.197310	0.128439
C	-0.322479	-2.931923	-0.535049
C	-0.826449	-0.609994	-0.546629
C	-1.611485	-3.211144	-0.098007
C	-2.108917	-0.889657	-0.110829
C	-4.949310	-1.906947	-0.430804
C	-4.183441	-1.754358	1.950435
C	-4.246470	-3.947441	0.792093
H	1.171804	-0.190600	1.380515
H	2.861247	0.226587	1.625178
H	3.462827	-0.862489	-0.504089
H	1.717900	2.588415	1.835215
H	0.203787	1.824143	1.331308
H	3.476115	1.201508	-1.130887
H	3.750206	2.183275	0.313208
H	0.071217	3.199861	-0.656177
H	1.978078	2.830919	-2.082214
H	1.497370	-0.437404	-1.838602
H	1.884652	-2.144499	-1.809294
H	3.435809	-2.154303	1.595692
H	3.026597	-3.176714	0.224348
H	1.760857	-2.620141	1.316467
H	-0.146821	5.455682	0.384323
H	-0.815533	4.201721	1.427063
H	0.761347	4.906899	1.794683
H	4.512894	4.179176	-1.008022
H	4.395179	3.200196	-2.473280
H	3.553338	4.745594	-2.377040
H	0.363528	-3.753240	-0.708943
H	-0.529678	0.415734	-0.730360
H	-1.884175	-4.245660	0.059825
H	-2.793451	-0.063155	0.039656
H	-4.808392	-2.386379	-1.400413
H	-4.834859	-0.832353	-0.576359
H	-5.978692	-2.085805	-0.112992
H	-5.199222	-1.929561	2.311293
H	-4.044407	-0.675337	1.876465
H	-3.490105	-2.124537	2.707015
H	-4.128372	-4.507101	-0.137273
H	-5.275936	-4.087217	1.125647
H	-3.598207	-4.398593	1.545316

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	1.408325
O1	C8	1.408374
N2	C6	1.446474
N2	C5	1.446920
N2	C3	1.446642
C3	H23	1.094505
C3	H24	1.105219
C3	C4	1.527525
C4	H25	1.095772
C4	C9	1.539436
C4	C10	1.524371
C5	H26	1.105882
C5	C7	1.521137
C5	H27	1.093791
C6	H29	1.106154
C6	C8	1.522867
C6	H28	1.092345
C7	C11	1.514179
C7	H30	1.103183
C8	C12	1.514269
C8	H31	1.102607
C9	H32	1.091711
C9	H33	1.093768
C9	C13	1.502888
C10	H35	1.091057
C10	H34	1.091191
C10	H36	1.091181
C11	H37	1.089531
C11	H38	1.090381
C11	H39	1.090747
C12	H40	1.090854
C12	H41	1.090371
C12	H42	1.089459
C13	C17	1.393858
C13	C16	1.388353
C14	C20	1.534520
C14	C15	1.524806
C14	C22	1.528571
C14	C21	1.534451
C15	C18	1.390163
C15	C19	1.396066
C16	H43	1.084162
C16	C18	1.389427
C17	H44	1.083489
C17	C19	1.383061
C18	H45	1.081432
C19	H46	1.083669
C20	H48	1.090430
C20	H47	1.090805
C20	H49	1.092072
C21	H51	1.090453
C21	H50	1.092120
C21	H52	1.090945
C22	H54	1.091144
C22	H55	1.091388
C22	H53	1.091278

Total SCF energy

	Value	Units
Total Energy	-912.07546111	Eh
Nuclear Repulsion	1900.32623127	Eh
Electronic Energy	-2812.40169238	Eh
One Electron Energy	-5010.36507356	Eh
Two Electron Energy	2197.96338118	Eh
Potential Energy	-1819.68770121	Eh
Kinetic Energy	907.61224010	Eh
Virial Ratio	2.00491754
Dispersion correction	-0.027861077	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.34479	3.39543	0.05065
y	-1.30737	0.98665	-0.32072
z	4.99955	-4.87771	0.12183
μ [Debye]			0.88149

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-912.07546111	Eh
Final Single Point Energy	-912.10332219
Nuclear Repulsion	1900.32623127	Eh
Dispersion correction	-0.027861077	Eh

Report data

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