Fenpropathrin_CONF237_gas

Title:	Fenpropathrin_CONF237_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/459346
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_CONF237_gas
O	0.201900	2.599411	0.593423
O	0.692151	2.267289	-1.558072
O	-1.949488	-1.923800	1.335606
N	-2.363073	3.878431	2.244312
C	3.176904	0.769134	-0.261805
C	3.680340	2.120465	-0.667223
C	2.392035	2.021420	0.132879
C	2.615947	-0.186727	-1.290530
C	3.835262	0.013923	0.872444
C	4.853347	2.738836	0.065861
C	3.675935	2.544819	-2.119345
C	1.054140	2.297577	-0.413946
C	-1.159646	2.737154	0.225190
C	-1.797058	1.403555	-0.090889
C	-1.817429	3.375286	1.368080
C	-1.587534	0.324946	0.759243
C	-2.561718	1.252429	-1.235260
C	-2.151048	-0.902870	0.456395
C	-3.135146	0.021741	-1.520023
C	-2.934305	-1.060615	-0.682026
C	-1.559362	-3.148040	0.876349
C	-0.742762	-3.307547	-0.237074
C	-1.974915	-4.252679	1.607429
C	-0.354951	-4.583718	-0.616995
C	-1.570397	-5.520060	1.220930
C	-0.764971	-5.694447	0.104887
H	2.479772	2.290252	1.180047
H	3.427543	-0.773833	-1.724610
H	1.927754	-0.887000	-0.812267
H	2.078526	0.290162	-2.103680
H	4.177077	0.653473	1.683347
H	3.136218	-0.705546	1.301863
H	4.698664	-0.545441	0.506663
H	4.857295	3.819992	-0.081138
H	4.839561	2.563133	1.139663
H	5.797364	2.351027	-0.321510
H	3.610289	3.631474	-2.193568
H	4.616833	2.243058	-2.583724
H	2.864702	2.133885	-2.709292
H	-1.265611	3.404309	-0.637095
H	-0.989356	0.426592	1.656311
H	-2.701857	2.086534	-1.910242
H	-3.738138	-0.098131	-2.409880
H	-3.380345	-2.020188	-0.909083
H	-0.407665	-2.448804	-0.804929
H	-2.607452	-4.110890	2.473803
H	0.279282	-4.705219	-1.485235
H	-1.896040	-6.378057	1.794097
H	-0.458349	-6.686337	-0.197779

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	1.353591
O1	C13	1.417172
O2	C12	1.200407
O3	C18	1.362328
O3	C21	1.364507
N4	C15	1.148331
C5	C9	1.513374
C5	C7	1.529711
C5	C8	1.512157
C5	C6	1.497968
C6	C7	1.519771
C6	C11	1.512863
C6	C10	1.515170
C7	H27	1.084679
C7	C12	1.471477
C8	H28	1.091699
C8	H29	1.092121
C8	H30	1.085107
C9	H31	1.087854
C9	H33	1.091855
C9	H32	1.091191
C10	H36	1.091614
C10	H35	1.088169
C10	H34	1.091111
C11	H39	1.083976
C11	H37	1.091163
C11	H38	1.091786
C13	C14	1.511518
C13	C15	1.464953
C13	H40	1.095381
C14	C16	1.389252
C14	C17	1.384604
C16	C18	1.384484
C16	H41	1.082996
C17	H42	1.082114
C17	C19	1.387264
C18	C20	1.390819
C19	H43	1.081579
C19	C20	1.383499
C20	H44	1.082260
C21	C23	1.388305
C21	C22	1.389960
C22	C24	1.386849
C22	H45	1.082677
C23	H46	1.082040
C23	C25	1.385378
C24	H47	1.082060
C24	C26	1.386704
C25	H48	1.081999
C25	C26	1.387326
C26	H49	1.081420

Total SCF energy

	Value	Units
Total Energy	-1132.67398731	Eh
Nuclear Repulsion	2262.23911319	Eh
Electronic Energy	-3394.91310051	Eh
One Electron Energy	-6032.86273223	Eh
Two Electron Energy	2637.94963173	Eh
Potential Energy	-2260.39945827	Eh
Kinetic Energy	1127.72547096	Eh
Virial Ratio	2.00438805
Dispersion correction	-0.024810927	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.64590	-28.53097	1.11493
y	-4.01661	2.85014	-1.16648
z	-9.23257	8.18080	-1.05177
μ [Debye]			4.89582

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1132.67398731	Eh
Final Single Point Energy	-1132.69879824
Nuclear Repulsion	2262.23911319	Eh
Dispersion correction	-0.024810927	Eh

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