Fenpropathrin_CONF215_gas

Title:	Fenpropathrin_CONF215_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/413022
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_CONF215_gas
O	0.741917	1.615133	-0.646773
O	2.645195	0.618111	-0.012201
O	-3.085902	-2.516688	1.468890
N	-0.616312	0.233276	-3.363457
C	3.504844	3.461931	0.977295
C	3.870435	3.482969	-0.473180
C	2.476277	3.017988	-0.056632
C	4.139890	2.464705	1.920442
C	3.191153	4.756693	1.697459
C	3.921360	4.794758	-1.227060
C	4.876082	2.501271	-1.030701
C	2.026590	1.626217	-0.211701
C	0.117843	0.366669	-0.855934
C	-1.093304	0.200586	0.035227
C	-0.285340	0.305832	-2.265630
C	-1.501416	-1.088281	0.346434
C	-1.807459	1.296932	0.496383
C	-2.644945	-1.283091	1.110415
C	-2.931017	1.088064	1.281821
C	-3.359495	-0.192192	1.586940
C	-2.922890	-3.576898	0.620043
C	-3.218251	-3.485350	-0.734706
C	-2.500121	-4.776818	1.170881
C	-3.074356	-4.606662	-1.536288
C	-2.372939	-5.893911	0.359025
C	-2.652311	-5.813326	-0.996692
H	1.688197	3.736776	-0.251622
H	5.057640	2.890724	2.330429
H	3.471700	2.262592	2.759131
H	4.387258	1.510271	1.469833
H	2.595785	4.555324	2.589367
H	4.111549	5.246858	2.020580
H	2.633021	5.469032	1.093326
H	4.885503	5.284933	-1.078215
H	3.804686	4.617298	-2.297235
H	3.144965	5.497793	-0.932807
H	4.867617	1.526415	-0.555476
H	4.696902	2.344354	-2.095700
H	5.880913	2.915156	-0.927284
H	0.823616	-0.450174	-0.673505
H	-0.931324	-1.938738	-0.008690
H	-1.496750	2.302531	0.251438
H	-3.490758	1.936721	1.651364
H	-4.241764	-0.355462	2.191319
H	-3.557077	-2.550600	-1.163007
H	-2.278548	-4.830274	2.228617
H	-3.300224	-4.533759	-2.591786
H	-2.045140	-6.830074	0.791098
H	-2.545642	-6.684367	-1.628657

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	1.411339
O1	C12	1.356391
O2	C12	1.199479
O3	C21	1.367903
O3	C18	1.358201
N4	C15	1.148926
C5	C7	1.524480
C5	C9	1.514413
C5	C6	1.495987
C5	C8	1.512372
C6	C7	1.527546
C6	C10	1.513842
C6	C11	1.511915
C7	H27	1.084319
C7	C12	1.470813
C8	H28	1.091717
C8	H30	1.084059
C8	H29	1.091204
C9	H32	1.091695
C9	H33	1.088079
C9	H31	1.091106
C10	H34	1.091787
C10	H36	1.087949
C10	H35	1.091045
C11	H37	1.084553
C11	H39	1.091642
C11	H38	1.091307
C13	H40	1.094819
C13	C14	1.512821
C13	C15	1.467481
C14	C17	1.387320
C14	C16	1.387294
C16	H41	1.083695
C16	C18	1.388984
C17	C19	1.386694
C17	H42	1.080633
C18	C20	1.388423
C19	C20	1.384105
C19	H43	1.081707
C20	H44	1.081818
C21	C23	1.386349
C21	C22	1.389591
C22	C24	1.385850
C22	H45	1.082591
C23	C25	1.386788
C23	H46	1.082016
C24	C26	1.387560
C24	H47	1.081854
C25	H48	1.081915
C25	C26	1.386547
C26	H49	1.081421

Total SCF energy

	Value	Units
Total Energy	-1132.67458971	Eh
Nuclear Repulsion	2180.38489296	Eh
Electronic Energy	-3313.05948266	Eh
One Electron Energy	-5869.29779103	Eh
Two Electron Energy	2556.23830836	Eh
Potential Energy	-2260.40185391	Eh
Kinetic Energy	1127.72726420	Eh
Virial Ratio	2.00438699
Dispersion correction	-0.022924507	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.56590	-26.20744	0.35846
y	22.03230	-21.36138	0.67092
z	4.99163	-3.90482	1.08682
μ [Debye]			3.37188

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1132.67458971	Eh
Final Single Point Energy	-1132.69751421
Nuclear Repulsion	2180.38489296	Eh
Dispersion correction	-0.022924507	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License