Fenpropathrin_CONF639_gas

Title:	Fenpropathrin_CONF639_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/459451
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_CONF639_gas
O	0.719927	1.957946	0.235258
O	1.143351	2.871671	-1.765311
O	-2.707007	-2.213922	1.373292
N	-1.837005	3.068856	2.034083
C	4.145166	2.316069	-1.161507
C	3.904958	3.570643	-0.381191
C	2.938086	2.394830	-0.236391
C	3.981761	2.299354	-2.665199
C	5.233343	1.354243	-0.732458
C	4.743749	3.885989	0.838833
C	3.468221	4.839123	-1.078062
C	1.546331	2.453419	-0.712393
C	-0.678547	1.969450	-0.033488
C	-1.169368	0.572689	-0.326147
C	-1.323683	2.574080	1.133707
C	-1.723498	-0.224451	0.661017
C	-1.011604	0.079318	-1.618297
C	-2.133512	-1.518633	0.357787
C	-1.415216	-1.212012	-1.905274
C	-1.979615	-2.019856	-0.928127
C	-2.840105	-3.573199	1.276061
C	-4.115133	-4.111036	1.210304
C	-1.721813	-4.395770	1.295366
C	-4.271752	-5.489325	1.172533
C	-1.890483	-5.770520	1.250669
C	-3.163083	-6.321718	1.188621
H	3.038638	1.848146	0.694676
H	4.931345	2.568840	-3.131682
H	3.725199	1.294817	-3.005711
H	3.220958	2.971026	-3.045777
H	5.035759	0.361070	-1.138874
H	6.203529	1.678319	-1.113719
H	5.321427	1.246682	0.346614
H	5.670882	4.383445	0.547621
H	4.202596	4.562330	1.502176
H	5.009982	3.008013	1.423200
H	2.819731	4.682354	-1.933579
H	2.932993	5.485417	-0.380113
H	4.347107	5.388307	-1.420990
H	-0.889466	2.612866	-0.892790
H	-1.861011	0.144484	1.670234
H	-0.580279	0.702459	-2.390847
H	-1.302704	-1.599390	-2.909022
H	-2.303437	-3.021734	-1.176220
H	-4.974014	-3.452976	1.199518
H	-0.731324	-3.962900	1.353824
H	-5.266772	-5.911623	1.127235
H	-1.021251	-6.414417	1.271313
H	-3.288938	-7.395536	1.159243

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	1.424109
O1	C12	1.351473
O2	C12	1.202482
O3	C18	1.357783
O3	C21	1.369234
N4	C15	1.148468
C5	C9	1.514372
C5	C8	1.512637
C5	C7	1.522854
C5	C6	1.496846
C6	C10	1.513761
C6	C11	1.511757
C6	C7	1.529165
C7	H27	1.084371
C7	C12	1.472071
C8	H28	1.091760
C8	H29	1.091269
C8	H30	1.083884
C9	H33	1.087991
C9	H32	1.091625
C9	H31	1.091149
C10	H34	1.091715
C10	H36	1.087753
C10	H35	1.091012
C11	H39	1.091624
C11	H37	1.084908
C11	H38	1.091466
C13	C14	1.509137
C13	C15	1.464282
C13	H40	1.094016
C14	C16	1.384552
C14	C17	1.392105
C16	H41	1.083301
C16	C18	1.391031
C17	C19	1.383037
C17	H42	1.082210
C18	C20	1.388699
C19	H43	1.081772
C19	C20	1.387795
C20	H44	1.081744
C21	C22	1.385384
C21	C23	1.388371
C22	C24	1.387673
C22	H45	1.082052
C23	H46	1.082526
C23	C25	1.385780
C24	H47	1.081874
C24	C26	1.386465
C25	H48	1.081940
C25	C26	1.388229
C26	H49	1.081567

Total SCF energy

	Value	Units
Total Energy	-1132.67560942	Eh
Nuclear Repulsion	2164.51284548	Eh
Electronic Energy	-3297.18845490	Eh
One Electron Energy	-5837.59383240	Eh
Two Electron Energy	2540.40537751	Eh
Potential Energy	-2260.38860862	Eh
Kinetic Energy	1127.71299921	Eh
Virial Ratio	2.00440060
Dispersion correction	-0.022930131	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	32.00358	-30.88035	1.12323
y	9.29993	-10.66411	-1.36418
z	-9.53457	8.65641	-0.87815
μ [Debye]			5.01565

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1132.67560942	Eh
Final Single Point Energy	-1132.69853955
Nuclear Repulsion	2164.51284548	Eh
Dispersion correction	-0.022930131	Eh

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