Fenpropathrin_CONF145_gas

Title:	Fenpropathrin_CONF145_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/413033
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_CONF145_gas
O	0.881811	1.466047	-1.135856
O	2.271073	0.851657	0.507005
O	-2.989894	-2.347952	1.516479
N	-0.400373	-0.417479	-3.556418
C	2.998868	3.887324	0.708731
C	3.866588	3.423543	-0.418631
C	2.379444	3.072005	-0.419942
C	3.159118	3.304934	2.095424
C	2.562633	5.335610	0.781875
C	4.311066	4.398605	-1.487837
C	4.908841	2.350657	-0.198716
C	1.887587	1.694972	-0.254564
C	0.277429	0.190887	-1.106244
C	-0.955258	0.147276	-0.227997
C	-0.094013	-0.126249	-2.488561
C	-1.370158	-1.086075	0.252967
C	-1.687133	1.293203	0.043584
C	-2.539245	-1.176532	0.996707
C	-2.836899	1.192715	0.812893
C	-3.273706	-0.033181	1.283406
C	-2.802712	-3.520028	0.837491
C	-3.041393	-3.627173	-0.527234
C	-2.417888	-4.628517	1.576230
C	-2.878464	-4.854947	-1.149111
C	-2.270751	-5.853279	0.942799
C	-2.493482	-5.971454	-0.420595
H	1.786960	3.644926	-1.124678
H	2.216806	3.368225	2.641866
H	3.472054	2.267258	2.116432
H	3.897073	3.889937	2.647838
H	1.671527	5.426703	1.404771
H	3.343838	5.948788	1.235035
H	2.322921	5.769578	-0.186842
H	5.191130	4.953751	-1.157111
H	4.584157	3.861443	-2.397372
H	3.546692	5.122988	-1.760563
H	4.635166	1.600386	0.535283
H	5.113855	1.829145	-1.135012
H	5.842589	2.812524	0.127240
H	0.990455	-0.568279	-0.767146
H	-0.784997	-1.974342	0.045662
H	-1.372660	2.254559	-0.337530
H	-3.411442	2.081826	1.035295
H	-4.177329	-0.114092	1.872630
H	-3.351761	-2.763998	-1.102137
H	-2.241440	-4.526693	2.638916
H	-3.061264	-4.936968	-2.212259
H	-1.972541	-6.717760	1.520997
H	-2.371139	-6.926710	-0.912513

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	1.411449
O1	C12	1.356712
O2	C12	1.199262
O3	C21	1.367415
O3	C18	1.358482
N4	C15	1.148473
C5	C6	1.496321
C5	C9	1.514326
C5	C8	1.512539
C5	C7	1.523921
C6	C10	1.513773
C6	C7	1.528129
C6	C11	1.511866
C7	C12	1.471561
C7	H27	1.084402
C8	H29	1.084040
C8	H28	1.091126
C8	H30	1.091773
C9	H33	1.088211
C9	H31	1.091040
C9	H32	1.091615
C10	H34	1.091824
C10	H35	1.091043
C10	H36	1.087832
C11	H39	1.091537
C11	H38	1.091172
C11	H37	1.084693
C13	H40	1.095320
C13	C14	1.514179
C13	C15	1.466064
C14	C16	1.387308
C14	C17	1.386559
C16	H41	1.083701
C16	C18	1.388559
C17	H42	1.080901
C17	C19	1.387046
C18	C20	1.388842
C19	C20	1.383837
C19	H43	1.081703
C20	H44	1.081788
C21	C23	1.386569
C21	C22	1.389577
C22	C24	1.385895
C22	H45	1.082549
C23	C25	1.386696
C23	H46	1.082037
C24	C26	1.387636
C24	H47	1.081863
C25	H48	1.081929
C25	C26	1.386513
C26	H49	1.081418

Total SCF energy

	Value	Units
Total Energy	-1132.67470867	Eh
Nuclear Repulsion	2191.76033196	Eh
Electronic Energy	-3324.43504064	Eh
One Electron Energy	-5892.06108816	Eh
Two Electron Energy	2567.62604752	Eh
Potential Energy	-2260.39749590	Eh
Kinetic Energy	1127.72278723	Eh
Virial Ratio	2.00439108
Dispersion correction	-0.023282530	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.56002	-24.14316	0.41686
y	23.86055	-23.02795	0.83259
z	5.12550	-4.26814	0.85736
μ [Debye]			3.21721

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1132.67470867	Eh
Final Single Point Energy	-1132.6979912
Nuclear Repulsion	2191.76033196	Eh
Dispersion correction	-0.023282530	Eh

Report data

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