Fenvalerate_CONF6_gas

Title:	Fenvalerate_CONF6_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/412650
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C25H22ClNO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

52
Fenvalerate_CONF6_gas
Cl	-2.657748	-2.477915	-0.823753
O	2.865369	0.741613	0.839746
O	3.776978	0.157165	-1.119683
O	-2.198828	0.591411	0.676817
N	2.318870	3.703387	2.247313
C	3.154968	-1.561391	0.463227
C	4.146361	-2.564544	-0.139672
C	1.700175	-1.852616	0.143366
C	5.574859	-2.232852	0.280019
C	3.788897	-3.985067	0.282153
C	3.351986	-0.149781	-0.042744
C	0.777433	-2.085993	1.154925
C	1.250291	-1.830063	-1.173742
C	2.419347	1.978696	0.290040
C	-0.563506	-2.293561	0.870040
C	-0.085075	-2.031571	-1.473841
C	1.067458	1.769117	-0.347029
C	-0.985687	-2.260013	-0.447063
C	0.005794	1.349794	0.446310
C	0.905613	1.903454	-1.716408
C	-1.214458	1.059605	-0.136188
C	2.367788	2.929075	1.400637
C	-0.327053	1.618759	-2.289552
C	-1.386795	1.188497	-1.511562
C	-3.467565	1.087596	0.574272
C	-4.507937	0.220338	0.877614
C	-3.727387	2.412048	0.243531
C	-5.813202	0.684580	0.850441
C	-5.040129	2.858026	0.209408
C	-6.088024	2.001574	0.511563
H	3.270702	-1.563313	1.552283
H	4.083148	-2.499601	-1.229775
H	5.684786	-2.284701	1.365814
H	6.277030	-2.947223	-0.150706
H	5.885837	-1.240370	-0.044671
H	2.792535	-4.276199	-0.049057
H	3.823852	-4.093929	1.368868
H	4.498622	-4.697579	-0.139029
H	1.103682	-2.097629	2.187535
H	1.941286	-1.631509	-1.982968
H	3.132893	2.361906	-0.445609
H	-1.273377	-2.462851	1.667141
H	-0.425123	-1.995919	-2.499219
H	0.119100	1.237523	1.517625
H	1.736535	2.214193	-2.335996
H	-0.457407	1.716914	-3.358904
H	-2.338791	0.945305	-1.965523
H	-4.288131	-0.808020	1.130757
H	-2.917815	3.095938	0.023259
H	-6.621393	0.006211	1.090567
H	-5.239762	3.890115	-0.047567
H	-7.108940	2.357877	0.486540

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C18	1.727763
O2	C14	1.425302
O2	C11	1.345425
O3	C11	1.197761
O4	C21	1.359841
O4	C25	1.366166
N5	C22	1.148396
C6	H31	1.095190
C6	C11	1.512437
C6	C8	1.517744
C6	C7	1.533839
C7	H32	1.093864
C7	C9	1.525374
C7	C10	1.524337
C8	C13	1.392005
C8	C12	1.388945
C9	H33	1.092576
C9	H34	1.090364
C9	H35	1.089565
C10	H37	1.092713
C10	H36	1.089585
C10	H38	1.090311
C12	C15	1.386492
C12	H39	1.082985
C13	H40	1.082471
C13	C16	1.383426
C14	C22	1.462636
C14	C17	1.509100
C14	H41	1.094156
C15	H42	1.080715
C15	C18	1.383518
C16	C18	1.384760
C16	H43	1.080881
C17	C20	1.385438
C17	C19	1.390090
C19	C21	1.382942
C19	H44	1.083125
C20	H45	1.082072
C20	C23	1.388888
C21	C24	1.392109
C23	C24	1.383274
C23	H46	1.081730
C24	H47	1.082367
C25	C27	1.389630
C25	C26	1.387994
C26	C28	1.385632
C26	H48	1.081627
C27	H49	1.082420
C27	C29	1.386850
C28	H50	1.082136
C28	C30	1.387386
C29	H51	1.082172
C29	C30	1.386684
C30	H52	1.081595

Total SCF energy

	Value	Units
Total Energy	-1706.62876025	Eh
Nuclear Repulsion	3084.79474297	Eh
Electronic Energy	-4791.42350323	Eh
One Electron Energy	-8463.98368766	Eh
Two Electron Energy	3672.56018444	Eh
Potential Energy	-3407.25158258	Eh
Kinetic Energy	1700.62282233	Eh
Virial Ratio	2.00353161
Dispersion correction	-0.035134811	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.90523	-17.14941	-0.24418
y	-9.36428	8.41623	-0.94806
z	-0.55437	-0.30384	-0.85821
μ [Debye]			3.30918

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1706.62876025	Eh
Final Single Point Energy	-1706.66389506
Nuclear Repulsion	3084.79474297	Eh
Dispersion correction	-0.035134811	Eh

Report data

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