Fenpropathrin_CONF261_gas

Title:	Fenpropathrin_CONF261_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/419824
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C22H23NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
Fenpropathrin_CONF261_gas
O	0.230242	1.755215	0.937077
O	0.735670	2.659985	-1.041106
O	-2.675139	-2.285196	-0.452125
N	-2.148134	2.306901	3.170383
C	3.135759	0.631037	-0.968674
C	3.696731	1.869277	-0.341106
C	2.357503	1.329449	0.144763
C	2.626452	0.650509	-2.392318
C	3.705980	-0.726990	-0.619545
C	4.837669	1.765926	0.648951
C	3.778057	3.162451	-1.121733
C	1.067360	1.995526	-0.097374
C	-1.105338	2.205689	0.776315
C	-1.901644	1.278741	-0.112673
C	-1.673476	2.255645	2.125839
C	-1.898368	-0.084071	0.159641
C	-2.613949	1.782431	-1.187608
C	-2.611069	-0.944079	-0.662701
C	-3.341400	0.913969	-1.989399
C	-3.338126	-0.445668	-1.738662
C	-1.657622	-2.916538	0.209500
C	-0.345236	-2.831263	-0.238721
C	-1.978221	-3.687695	1.315011
C	0.647833	-3.522699	0.435856
C	-0.975748	-4.383162	1.975490
C	0.338754	-4.299811	1.543667
H	2.393342	0.824462	1.103895
H	2.181425	1.590426	-2.699732
H	3.449769	0.430182	-3.074611
H	1.870379	-0.124674	-2.533077
H	3.989453	-0.827131	0.426078
H	2.969103	-1.505195	-0.828765
H	4.588491	-0.940442	-1.225712
H	4.862174	2.652009	1.285318
H	4.768061	0.902322	1.307386
H	5.795019	1.709398	0.127429
H	2.965033	3.319067	-1.822087
H	3.782514	4.012454	-0.437125
H	4.715260	3.190841	-1.680917
H	-1.129384	3.219668	0.364018
H	-1.346373	-0.467805	1.008936
H	-2.595817	2.841743	-1.406832
H	-3.901283	1.298670	-2.831087
H	-3.893186	-1.128947	-2.367814
H	-0.102970	-2.231092	-1.106943
H	-3.005945	-3.742188	1.648810
H	1.670772	-3.457259	0.088658
H	-1.226748	-4.986657	2.837524
H	1.118299	-4.839352	2.064074

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	C13	1.418642
O1	C12	1.352259
O2	C12	1.200897
O3	C21	1.368094
O3	C18	1.359059
N4	C15	1.148477
C5	C7	1.527483
C5	C9	1.513698
C5	C8	1.512129
C5	C6	1.497254
C6	C7	1.523488
C6	C10	1.514145
C6	C11	1.512710
C7	C12	1.471991
C7	H27	1.084542
C8	H30	1.091956
C8	H29	1.091750
C8	H28	1.084434
C9	H31	1.087986
C9	H33	1.091708
C9	H32	1.091954
C10	H34	1.091195
C10	H36	1.091650
C10	H35	1.088207
C11	H38	1.091427
C11	H37	1.084450
C11	H39	1.091715
C13	H40	1.094861
C13	C15	1.465091
C13	C14	1.511170
C14	C16	1.389756
C14	C17	1.384401
C16	H41	1.083168
C16	C18	1.387012
C17	H42	1.081910
C17	C19	1.387905
C18	C20	1.390941
C19	C20	1.382567
C19	H43	1.081620
C20	H44	1.082032
C21	C22	1.389435
C21	C23	1.385504
C22	C24	1.385397
C22	H45	1.082916
C23	H46	1.081946
C23	C25	1.387393
C24	H47	1.082235
C24	C26	1.388048
C25	H48	1.081809
C25	C26	1.386122
C26	H49	1.081489

Total SCF energy

	Value	Units
Total Energy	-1132.67465803	Eh
Nuclear Repulsion	2298.99868700	Eh
Electronic Energy	-3431.67334503	Eh
One Electron Energy	-6106.38329650	Eh
Two Electron Energy	2674.70995147	Eh
Potential Energy	-2260.39740798	Eh
Kinetic Energy	1127.72274996	Eh
Virial Ratio	2.00439107
Dispersion correction	-0.025611743	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	31.17638	-29.92027	1.25612
y	0.43393	-1.08545	-0.65152
z	-9.14225	8.16371	-0.97854
μ [Debye]			4.37296

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1132.67465803	Eh
Final Single Point Energy	-1132.70026977
Nuclear Repulsion	2298.998687	Eh
Dispersion correction	-0.025611743	Eh

Report data

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