Fenpropathrin_CONF398_gas

Title:	Fenpropathrin_CONF398_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/419797
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_CONF398_gas
O	0.679486	2.305230	0.362410
O	1.598680	1.701816	-1.584709
O	-2.378464	-2.685177	-0.864675
N	-2.455214	3.004969	1.184978
C	4.325937	2.457237	-0.215311
C	3.840269	3.767890	-0.748946
C	2.891920	2.891582	0.066184
C	4.623065	1.306544	-1.150271
C	5.244314	2.422798	0.987903
C	4.263773	5.063187	-0.089146
C	3.626450	3.961804	-2.232814
C	1.711137	2.231767	-0.514271
C	-0.538599	1.708143	-0.031651
C	-0.620350	0.241937	0.334083
C	-1.597239	2.449821	0.660877
C	-1.437455	-0.585611	-0.420501
C	0.047827	-0.255473	1.443666
C	-1.587231	-1.918563	-0.067473
C	-0.094779	-1.593896	1.775204
C	-0.906827	-2.432653	1.030134
C	-3.135001	-3.676237	-0.302461
C	-3.129652	-4.919459	-0.915249
C	-3.926129	-3.440922	0.815216
C	-3.925280	-5.934798	-0.405286
C	-4.708875	-4.466842	1.319658
C	-4.712211	-5.716094	0.715154
H	2.716523	3.245012	1.076383
H	4.529399	0.357365	-0.619971
H	3.978564	1.251551	-2.020707
H	5.654361	1.383748	-1.500339
H	5.001775	3.167502	1.743391
H	5.192030	1.445706	1.471154
H	6.280544	2.583873	0.683836
H	3.547150	5.853413	-0.318105
H	4.332752	4.998339	0.994728
H	5.237695	5.383830	-0.464213
H	2.895720	4.753482	-2.407302
H	4.563426	4.276704	-2.696347
H	3.276455	3.078644	-2.756458
H	-0.696024	1.821292	-1.109718
H	-1.965532	-0.206122	-1.287134
H	0.674019	0.387494	2.046459
H	0.434675	-1.993024	2.630049
H	-1.007267	-3.475420	1.301028
H	-2.510097	-5.082384	-1.787167
H	-3.936147	-2.465394	1.284551
H	-3.921904	-6.904232	-0.885694
H	-5.327132	-4.282832	2.188295
H	-5.328213	-6.511207	1.112641

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	1.355828
O1	C13	1.412632
O2	C12	1.199722
O3	C21	1.367711
O3	C18	1.359882
N4	C15	1.148474
C5	C7	1.524565
C5	C9	1.514043
C5	C8	1.512128
C5	C6	1.496145
C6	C7	1.526997
C6	C11	1.511683
C6	C10	1.514096
C7	H27	1.084518
C7	C12	1.471915
C8	H28	1.091298
C8	H30	1.091824
C8	H29	1.084465
C9	H32	1.091318
C9	H33	1.091867
C9	H31	1.088196
C10	H36	1.091793
C10	H35	1.088001
C10	H34	1.091067
C11	H38	1.091764
C11	H37	1.091406
C11	H39	1.084745
C13	C14	1.513342
C13	H40	1.095360
C13	C15	1.466424
C14	C17	1.387462
C14	C16	1.386324
C16	H41	1.083480
C16	C18	1.387019
C17	C19	1.386229
C17	H42	1.081149
C18	C20	1.389957
C19	H43	1.081843
C19	C20	1.384942
C20	H44	1.082051
C21	C22	1.386051
C21	C23	1.389409
C22	H45	1.081958
C22	C24	1.387083
C23	H46	1.082604
C23	C25	1.385520
C24	C26	1.386534
C24	H47	1.081945
C25	C26	1.387828
C25	H48	1.081957
C26	H49	1.081508

Total SCF energy

	Value	Units
Total Energy	-1132.67447278	Eh
Nuclear Repulsion	2167.67167599	Eh
Electronic Energy	-3300.34614877	Eh
One Electron Energy	-5843.87050995	Eh
Two Electron Energy	2543.52436118	Eh
Potential Energy	-2260.39408292	Eh
Kinetic Energy	1127.71961014	Eh
Virial Ratio	2.00439370
Dispersion correction	-0.023092199	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	31.46964	-30.10671	1.36293
y	12.35213	-13.11968	-0.76755
z	-1.66913	1.88429	0.21517
μ [Debye]			4.01330

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1132.67447278	Eh
Final Single Point Energy	-1132.69756498
Nuclear Repulsion	2167.67167599	Eh
Dispersion correction	-0.023092199	Eh

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