Fenpropathrin_CONF472_gas

Title:	Fenpropathrin_CONF472_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/459405
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C22H23NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
Fenpropathrin_CONF472_gas
O	1.014785	2.269885	1.095388
O	0.917198	2.140366	-1.131440
O	-2.382327	-2.197672	-0.720520
N	-1.235320	2.433713	3.507327
C	4.070471	2.303245	-0.887869
C	3.631096	3.720009	-1.088768
C	2.937592	2.868507	-0.033306
C	3.788895	1.254558	-1.940168
C	5.356325	1.998410	-0.149525
C	4.475457	4.859245	-0.557153
C	2.912110	4.129996	-2.354136
C	1.548077	2.396134	-0.143071
C	-0.303684	1.759396	1.160047
C	-0.352161	0.256766	1.000608
C	-0.810418	2.145860	2.479819
C	-1.341107	-0.312808	0.215093
C	0.559635	-0.547219	1.671770
C	-1.421246	-1.692900	0.100229
C	0.477586	-1.923857	1.539621
C	-0.508705	-2.506319	0.759522
C	-3.118388	-3.276463	-0.319667
C	-3.554753	-3.430687	0.990619
C	-3.469956	-4.200889	-1.292592
C	-4.343492	-4.522563	1.318369
C	-4.266576	-5.282741	-0.951453
C	-4.703276	-5.452349	0.354083
H	3.219821	3.095244	0.988961
H	3.741900	0.264870	-1.482599
H	2.862371	1.399673	-2.485388
H	4.605153	1.240978	-2.664880
H	5.320546	0.990394	0.266336
H	6.208271	2.042122	-0.830486
H	5.557160	2.679691	0.674133
H	4.935628	4.650169	0.406371
H	5.274007	5.104262	-1.259888
H	3.862046	5.752887	-0.432268
H	2.263163	3.368326	-2.771270
H	2.297181	5.011997	-2.167559
H	3.646819	4.399962	-3.115218
H	-0.940885	2.228030	0.402411
H	-2.050839	0.306031	-0.319857
H	1.328611	-0.107064	2.292721
H	1.190717	-2.555998	2.051555
H	-0.564043	-3.582762	0.661509
H	-3.290473	-2.704660	1.748635
H	-3.124220	-4.063949	-2.308712
H	-4.685273	-4.638941	2.338353
H	-4.541272	-6.000505	-1.713015
H	-5.322054	-6.299223	0.617440

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	C12	1.354297
O1	C13	1.415323
O2	C12	1.200125
O3	C18	1.360919
O3	C21	1.366111
N4	C15	1.148553
C5	C9	1.513769
C5	C8	1.512072
C5	C6	1.496874
C5	C7	1.527486
C6	C7	1.523156
C6	C10	1.514404
C6	C11	1.512014
C7	H27	1.084478
C7	C12	1.471712
C8	H29	1.084790
C8	H28	1.091357
C8	H30	1.091636
C9	H33	1.087608
C9	H31	1.091016
C9	H32	1.091527
C10	H36	1.091084
C10	H34	1.088048
C10	H35	1.091582
C11	H39	1.091753
C11	H38	1.091272
C11	H37	1.084101
C13	C14	1.511842
C13	C15	1.465582
C13	H40	1.095288
C14	C17	1.388604
C14	C16	1.385447
C16	C18	1.387181
C16	H41	1.082983
C17	C19	1.385398
C17	H42	1.081961
C18	C20	1.388902
C19	C20	1.385852
C19	H43	1.081774
C20	H44	1.082312
C21	C23	1.387352
C21	C22	1.389622
C22	H45	1.082380
C22	C24	1.386262
C23	H46	1.082029
C23	C25	1.386140
C24	H47	1.082001
C24	C26	1.387009
C25	C26	1.387047
C25	H48	1.081952
C26	H49	1.081406

Total SCF energy

	Value	Units
Total Energy	-1132.67460800	Eh
Nuclear Repulsion	2184.29211763	Eh
Electronic Energy	-3316.96672564	Eh
One Electron Energy	-5877.13010593	Eh
Two Electron Energy	2560.16338029	Eh
Potential Energy	-2260.40073577	Eh
Kinetic Energy	1127.72612776	Eh
Virial Ratio	2.00438802
Dispersion correction	-0.023390285	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.18619	-27.02825	1.15794
y	10.82050	-11.51163	-0.69113
z	-11.64716	10.92043	-0.72674
μ [Debye]			3.89370

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1132.674608	Eh
Final Single Point Energy	-1132.69799829
Nuclear Repulsion	2184.29211763	Eh
Dispersion correction	-0.023390285	Eh

Report data

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