Fenpropathrin_CONF543_gas

Title:	Fenpropathrin_CONF543_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/459432
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_CONF543_gas
O	0.677064	1.949143	0.115349
O	1.616591	2.205049	-1.900777
O	-2.719855	-2.598319	-0.665564
N	-1.984610	3.936846	-0.267109
C	4.337363	2.062777	-0.328259
C	3.967912	3.511947	-0.285123
C	2.929229	2.461525	0.100702
C	4.577624	1.365740	-1.648545
C	5.212132	1.472944	0.758469
C	4.459005	4.390687	0.846052
C	3.825418	4.309024	-1.562080
C	1.725030	2.202801	-0.705150
C	-0.592089	1.731408	-0.477756
C	-1.281143	0.592189	0.228517
C	-1.369274	2.971525	-0.361435
C	-1.673691	-0.516299	-0.502405
C	-1.509598	0.644312	1.598914
C	-2.312674	-1.575996	0.130831
C	-2.140193	-0.418633	2.220204
C	-2.548553	-1.531310	1.497929
C	-2.807503	-3.868549	-0.167770
C	-1.757192	-4.453465	0.528558
C	-3.963656	-4.585000	-0.435136
C	-1.877703	-5.764281	0.961807
C	-4.066700	-5.899387	-0.004709
C	-3.029366	-6.492455	0.698687
H	2.742770	2.383604	1.166019
H	4.396239	0.294464	-1.546049
H	3.957854	1.719983	-2.464803
H	5.621942	1.492358	-1.940561
H	5.076152	0.391332	0.805859
H	6.265981	1.662011	0.545058
H	5.001073	1.866721	1.750574
H	3.820386	5.270114	0.940629
H	4.465110	3.893750	1.814011
H	5.473629	4.741283	0.646778
H	4.794985	4.731304	-1.833328
H	3.460248	3.741567	-2.410890
H	3.137818	5.142706	-1.410675
H	-0.486940	1.505142	-1.542551
H	-1.495771	-0.570318	-1.569531
H	-1.207335	1.509500	2.174234
H	-2.330638	-0.382482	3.284387
H	-3.053344	-2.346910	1.998593
H	-0.851769	-3.893801	0.726102
H	-4.769490	-4.113890	-0.982349
H	-1.059493	-6.220716	1.503023
H	-4.967862	-6.459076	-0.217516
H	-3.115101	-7.516163	1.036710

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	1.417720
O1	C12	1.354915
O2	C12	1.200537
O3	C21	1.367101
O3	C18	1.358376
N4	C15	1.148643
C5	C9	1.514629
C5	C8	1.512197
C5	C7	1.525073
C5	C6	1.496145
C6	C7	1.526797
C6	C11	1.512037
C6	C10	1.514237
C7	H27	1.084315
C7	C12	1.471880
C8	H28	1.091347
C8	H30	1.091744
C8	H29	1.084380
C9	H31	1.091156
C9	H32	1.091736
C9	H33	1.088062
C10	H36	1.091829
C10	H35	1.088085
C10	H34	1.090950
C11	H37	1.091767
C11	H39	1.091212
C11	H38	1.084359
C13	H40	1.093637
C13	C14	1.507129
C13	C15	1.468141
C14	C17	1.390286
C14	C16	1.384589
C16	H41	1.083204
C16	C18	1.390052
C17	C19	1.383294
C17	H42	1.082084
C18	C20	1.388018
C19	H43	1.081694
C19	C20	1.387980
C20	H44	1.081980
C21	C22	1.389299
C21	C23	1.386173
C22	C24	1.385809
C22	H45	1.082607
C23	C25	1.386903
C23	H46	1.082014
C24	H47	1.081996
C24	C26	1.387731
C25	H48	1.081957
C25	C26	1.386563
C26	H49	1.081475

Total SCF energy

	Value	Units
Total Energy	-1132.67503107	Eh
Nuclear Repulsion	2153.21244528	Eh
Electronic Energy	-3285.88747634	Eh
One Electron Energy	-5814.89728987	Eh
Two Electron Energy	2529.00981353	Eh
Potential Energy	-2260.39890467	Eh
Kinetic Energy	1127.72387360	Eh
Virial Ratio	2.00439040
Dispersion correction	-0.022477852	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	32.59212	-31.51932	1.07279
y	8.32776	-9.86761	-1.53986
z	2.48854	-1.53767	0.95087
μ [Debye]			5.34757

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1132.67503107	Eh
Final Single Point Energy	-1132.69750892
Nuclear Repulsion	2153.21244528	Eh
Dispersion correction	-0.022477852	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License