Fenpropathrin_CONF143_gas

Title:	Fenpropathrin_CONF143_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/413034
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_CONF143_gas
O	0.885810	1.484374	-1.159157
O	2.226224	0.908352	0.537225
O	-2.979221	-2.378644	1.441706
N	-0.363004	-0.417726	-3.580706
C	2.898576	3.964390	0.715303
C	3.827555	3.482835	-0.354318
C	2.346565	3.114356	-0.423153
C	2.991341	3.417115	2.121946
C	2.444084	5.408835	0.730398
C	4.315232	4.435447	-1.424944
C	4.870033	2.429763	-0.053809
C	1.860435	1.736468	-0.249477
C	0.294904	0.203229	-1.128154
C	-0.943844	0.146278	-0.259042
C	-0.062865	-0.121548	-2.512374
C	-1.355350	-1.094093	0.206506
C	-1.684253	1.285138	0.018396
C	-2.530019	-1.199172	0.939268
C	-2.839066	1.170232	0.778325
C	-3.272911	-0.062820	1.232470
C	-2.777270	-3.542943	0.753649
C	-2.401857	-4.657901	1.487577
C	-2.992290	-3.637086	-0.615964
C	-2.240116	-5.875681	0.844452
C	-2.814360	-4.857920	-1.247400
C	-2.438451	-5.980636	-0.523779
H	1.784618	3.663922	-1.170229
H	2.023267	3.492695	2.619886
H	3.302926	2.380636	2.184843
H	3.700681	4.016984	2.695496
H	2.262849	5.820797	-0.260263
H	1.514225	5.502785	1.293520
H	3.189037	6.039377	1.219529
H	3.555519	5.138249	-1.760155
H	5.167107	5.014583	-1.063021
H	4.646137	3.877108	-2.302007
H	4.571661	1.698208	0.689600
H	5.125365	1.882756	-0.963061
H	5.782040	2.913773	0.300832
H	1.013894	-0.547375	-0.782228
H	-0.763466	-1.976824	-0.005370
H	-1.372957	2.252152	-0.350875
H	-3.420287	2.053793	1.005608
H	-4.180803	-0.154717	1.813560
H	-2.244036	-4.566454	2.554099
H	-3.295267	-2.769205	-1.187716
H	-1.949252	-6.745066	1.419013
H	-2.977933	-4.929467	-2.314423
H	-2.304248	-6.930361	-1.023289

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	1.411192
O1	C12	1.356821
O2	C12	1.199366
O3	C21	1.367406
O3	C18	1.358448
N4	C15	1.148537
C5	C9	1.514336
C5	C8	1.512204
C5	C7	1.524256
C5	C6	1.496324
C6	C11	1.511961
C6	C7	1.527693
C6	C10	1.513783
C7	C12	1.471415
C7	H27	1.084403
C8	H28	1.091249
C8	H29	1.084126
C8	H30	1.091772
C9	H31	1.088103
C9	H32	1.091133
C9	H33	1.091690
C10	H35	1.091823
C10	H36	1.091091
C10	H34	1.087870
C11	H39	1.091693
C11	H37	1.084830
C11	H38	1.091398
C13	H40	1.095453
C13	C14	1.514297
C13	C15	1.466132
C14	C16	1.387297
C14	C17	1.386427
C16	H41	1.083712
C16	C18	1.388463
C17	H42	1.080917
C17	C19	1.387187
C18	C20	1.388939
C19	C20	1.383794
C19	H43	1.081737
C20	H44	1.081840
C21	C22	1.386621
C21	C23	1.389581
C22	H45	1.082007
C22	C24	1.386636
C23	C25	1.385932
C23	H46	1.082549
C24	H47	1.081921
C24	C26	1.386509
C25	C26	1.387597
C25	H48	1.081856
C26	H49	1.081433

Total SCF energy

	Value	Units
Total Energy	-1132.67469004	Eh
Nuclear Repulsion	2192.83474595	Eh
Electronic Energy	-3325.50943599	Eh
One Electron Energy	-5894.21051913	Eh
Two Electron Energy	2568.70108314	Eh
Potential Energy	-2260.39537572	Eh
Kinetic Energy	1127.72068568	Eh
Virial Ratio	2.00439294
Dispersion correction	-0.023326343	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.05408	-23.64194	0.41213
y	24.27999	-23.43890	0.84109
z	5.55517	-4.70061	0.85457
μ [Debye]			3.22275

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1132.67469004	Eh
Final Single Point Energy	-1132.69801639
Nuclear Repulsion	2192.83474595	Eh
Dispersion correction	-0.023326343	Eh

Report data

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