fenpropimorph_CONF75_water

Title:	fenpropimorph_CONF75_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437432
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_CONF75_water
O	2.089545	4.248021	-0.575551
N	2.307400	1.504575	0.122723
C	1.768258	0.232542	0.574305
C	2.160860	-0.965893	-0.286575
C	1.713262	1.924456	-1.133747
C	2.092513	2.535671	1.121127
C	2.265078	3.267028	-1.584060
C	2.668016	3.863572	0.660658
C	1.572175	-2.257242	0.303002
C	3.672340	-1.096334	-0.414918
C	1.576538	3.759058	-2.838687
C	2.415730	4.968267	1.662639
C	0.070347	-2.312312	0.293631
C	-4.293612	-2.391020	0.253312
C	-2.768961	-2.376115	0.240996
C	-0.677961	-2.158261	1.458299
C	-0.627219	-2.505488	-0.893674
C	-2.063573	-2.191057	1.431975
C	-2.016215	-2.536775	-0.920391
C	-4.806010	-1.062554	0.823150
C	-4.787084	-3.544678	1.134426
C	-4.882388	-2.568546	-1.145314
H	0.669403	0.284941	0.655994
H	2.142164	0.055645	1.588583
H	1.738844	-0.849234	-1.290909
H	0.612512	1.990978	-1.056287
H	1.933463	1.191487	-1.911969
H	2.585239	2.242132	2.051165
H	1.019837	2.667893	1.352054
H	3.340094	3.146031	-1.786269
H	3.753592	3.740222	0.528989
H	1.962290	-3.099880	-0.274683
H	1.941007	-2.386037	1.325238
H	4.111487	-0.250470	-0.941726
H	3.941089	-1.999474	-0.965630
H	4.145260	-1.156395	0.568510
H	0.506111	3.896672	-2.676054
H	1.996877	4.707063	-3.175817
H	1.703036	3.037067	-3.645384
H	2.848713	5.911407	1.327789
H	1.348160	5.120479	1.830123
H	2.873948	4.717948	2.619507
H	-0.168134	-2.009534	2.403391
H	-0.079645	-2.639113	-1.820238
H	-2.600333	-2.068671	2.365370
H	-2.504667	-2.694012	-1.872742
H	-4.473997	-0.218338	0.215933
H	-4.461860	-0.893518	1.844370
H	-5.897896	-1.051222	0.839805
H	-4.436410	-3.453742	2.163439
H	-4.448393	-4.508835	0.750442
H	-5.878875	-3.563126	1.161026
H	-4.588572	-3.516804	-1.599090
H	-4.585618	-1.764775	-1.821581
H	-5.972124	-2.559432	-1.088522

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	1.417833
O1	C8	1.417971
N2	C5	1.451901
N2	C3	1.453502
N2	C6	1.451257
C3	H24	1.095380
C3	C4	1.526924
C3	H23	1.103132
C4	C10	1.522517
C4	H25	1.095625
C4	C9	1.536793
C5	C7	1.519797
C5	H27	1.091495
C5	H26	1.105475
C6	C8	1.518735
C6	H28	1.092664
C6	H29	1.105189
C7	H30	1.100540
C7	C11	1.513364
C8	H31	1.100467
C8	C12	1.512602
C9	H32	1.093594
C9	H33	1.094345
C9	C13	1.502867
C10	H34	1.088973
C10	H35	1.091408
C10	H36	1.092882
C11	H38	1.090438
C11	H39	1.089969
C11	H37	1.091422
C12	H41	1.091295
C12	H40	1.090464
C12	H42	1.090055
C13	C16	1.392892
C13	C17	1.390543
C14	C15	1.524774
C14	C21	1.533233
C14	C22	1.527851
C14	C20	1.533652
C15	C19	1.393290
C15	C18	1.396513
C16	H43	1.084086
C16	C18	1.386250
C17	C19	1.389605
C17	H44	1.084534
C18	H45	1.083659
C19	H46	1.081795
C20	H49	1.092072
C20	H47	1.091625
C20	H48	1.090827
C21	H50	1.090921
C21	H52	1.092271
C21	H51	1.091675
C22	H55	1.091253
C22	H53	1.091528
C22	H54	1.091539

Solvation input


CPCM Dielectric	-0.02075723Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-912.08265832	Eh
Nuclear Repulsion	1852.32122416	Eh
Electronic Energy	-2764.40388247	Eh
One Electron Energy	-4914.98412242	Eh
Two Electron Energy	2150.58023995	Eh
Potential Energy	-1819.66768638	Eh
Kinetic Energy	907.58502806	Eh
Virial Ratio	2.00495560
Dispersion correction	-0.025770528	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.71406	4.61745	-0.09662
y	1.76769	-2.42423	-0.65654
z	-0.43079	0.57796	0.14717
μ [Debye]			1.72775

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-912.08265832	Eh
Final Single Point Energy	-912.10842885
CPCM Dielectric	-0.02075723	Eh
Nuclear Repulsion	1852.32122416	Eh
Dispersion correction	-0.025770528	Eh

Report data

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