Fenpropathrin_CONF481_gas

Title:	Fenpropathrin_CONF481_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/412956
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_CONF481_gas
O	0.809150	2.503997	1.022264
O	0.938405	2.134966	-1.176725
O	-2.346673	-2.113331	-0.690178
N	-1.715826	3.095926	3.074670
C	4.045108	2.207387	-0.678454
C	3.696365	3.632170	-0.974612
C	2.877925	2.862291	0.055919
C	3.802140	1.126453	-1.707678
C	5.253976	1.881124	0.172753
C	4.554635	4.753497	-0.428069
C	3.096461	4.017364	-2.307963
C	1.476991	2.461438	-0.154631
C	-0.530716	2.044851	0.996002
C	-0.609267	0.536792	1.046224
C	-1.178593	2.639993	2.167756
C	-1.444467	-0.133758	0.169818
C	0.142241	-0.168001	1.978993
C	-1.534102	-1.518856	0.222834
C	0.057124	-1.549009	2.011720
C	-0.774187	-2.234605	1.138538
C	-2.976936	-3.286097	-0.378472
C	-2.931737	-4.308438	-1.313369
C	-3.689021	-3.439707	0.804689
C	-3.610574	-5.491676	-1.063601
C	-4.353288	-4.631509	1.046374
C	-4.317968	-5.661048	0.116581
H	3.086480	3.125734	1.087026
H	4.673527	1.047608	-2.360549
H	3.673606	0.160731	-1.216020
H	2.930370	1.286493	-2.332282
H	5.152121	0.882857	0.601331
H	6.162379	1.887813	-0.432755
H	5.403399	2.571550	1.000237
H	4.941237	4.562050	0.570802
H	5.408268	4.934526	-1.084039
H	3.977290	5.678059	-0.378100
H	3.898427	4.223036	-3.019558
H	2.447009	3.267006	-2.744776
H	2.510155	4.932068	-2.204946
H	-1.051174	2.410513	0.104635
H	-2.025111	0.406669	-0.567453
H	0.789691	0.353238	2.671770
H	0.646793	-2.106903	2.726784
H	-0.825358	-3.314846	1.172668
H	-2.374532	-4.168887	-2.230282
H	-3.729717	-2.635481	1.528315
H	-3.578658	-6.287573	-1.795828
H	-4.909406	-4.750874	1.966795
H	-4.842326	-6.586979	0.309794

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	1.353848
O1	C13	1.416596
O2	C12	1.200556
O3	C18	1.359141
O3	C21	1.367396
N4	C15	1.148472
C5	C8	1.512202
C5	C9	1.514055
C5	C6	1.496442
C5	C7	1.526604
C6	C7	1.524648
C6	C10	1.514170
C6	C11	1.511980
C7	H27	1.084472
C7	C12	1.472288
C8	H28	1.091683
C8	H30	1.084309
C8	H29	1.091269
C9	H33	1.088000
C9	H32	1.091733
C9	H31	1.091142
C10	H36	1.091164
C10	H34	1.088052
C10	H35	1.091676
C11	H37	1.091704
C11	H39	1.091353
C11	H38	1.084265
C13	C14	1.510938
C13	C15	1.465246
C13	H40	1.095044
C14	C17	1.389804
C14	C16	1.383938
C16	C18	1.389007
C16	H41	1.082948
C17	C19	1.384016
C17	H42	1.082045
C18	C20	1.388626
C19	H43	1.081791
C19	C20	1.386927
C20	H44	1.081991
C21	C22	1.386094
C21	C23	1.389436
C22	H45	1.081980
C22	C24	1.386815
C23	H46	1.082622
C23	C25	1.385660
C24	C26	1.386334
C24	H47	1.081955
C25	H48	1.081984
C25	C26	1.387701
C26	H49	1.081495

Total SCF energy

	Value	Units
Total Energy	-1132.67500734	Eh
Nuclear Repulsion	2185.13286303	Eh
Electronic Energy	-3317.80787038	Eh
One Electron Energy	-5878.84514450	Eh
Two Electron Energy	2561.03727413	Eh
Potential Energy	-2260.40320713	Eh
Kinetic Energy	1127.72819979	Eh
Virial Ratio	2.00438652
Dispersion correction	-0.023319849	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.62473	-28.42412	1.20061
y	8.43875	-9.42969	-0.99094
z	-9.79990	9.26758	-0.53232
μ [Debye]			4.18183

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1132.67500734	Eh
Final Single Point Energy	-1132.69832719
Nuclear Repulsion	2185.13286303	Eh
Dispersion correction	-0.023319849	Eh

Report data

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