Fenvalerate_CONF23_gas

Title:	Fenvalerate_CONF23_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/459700
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C25H22ClNO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

52
Fenvalerate_CONF23_gas
Cl	-2.769029	-3.152067	-0.933440
O	2.737332	0.617936	0.822279
O	3.502160	-0.048306	-1.174648
O	-2.189573	2.516069	0.931596
N	3.026888	3.497609	2.408166
C	2.905390	-1.698852	0.484977
C	3.951224	-2.702145	-0.024394
C	1.477622	-2.062799	0.128880
C	5.354901	-2.285949	0.404074
C	3.636076	-4.102424	0.489431
C	3.115546	-0.307327	-0.069803
C	1.097211	-2.236837	-1.199106
C	0.514057	-2.207903	1.118605
C	2.589811	1.956318	0.345881
C	-0.204523	-2.570331	-1.529907
C	-0.795473	-2.538564	0.804393
C	1.211735	2.138661	-0.238073
C	-1.144011	-2.722850	-0.522407
C	0.111020	2.245268	0.601948
C	1.039516	2.104459	-1.614748
C	-1.161377	2.335742	0.061908
C	2.831551	2.814492	1.506155
C	-0.240196	2.187867	-2.143738
C	-1.344053	2.305165	-1.316868
C	-3.377868	1.868295	0.748171
C	-3.450992	0.551407	0.311457
C	-4.528392	2.568388	1.081606
C	-4.692854	-0.057673	0.211292
C	-5.760926	1.942800	0.984849
C	-5.849930	0.630069	0.545979
H	2.980087	-1.648974	1.575930
H	3.916638	-2.715604	-1.117487
H	6.091326	-3.011714	0.058039
H	5.645391	-1.317103	-0.001036
H	5.434826	-2.236430	1.492451
H	3.645032	-4.132187	1.581607
H	4.383580	-4.814381	0.138641
H	2.661378	-4.457508	0.156191
H	1.820826	-2.106739	-1.993523
H	0.784655	-2.064305	2.157150
H	3.351724	2.183364	-0.405648
H	-0.487750	-2.707620	-2.564127
H	-1.534869	-2.650932	1.585197
H	0.228913	2.275229	1.678492
H	1.894694	2.003433	-2.269119
H	-0.380127	2.167357	-3.216070
H	-2.337432	2.380666	-1.739654
H	-2.554203	-0.001155	0.059252
H	-4.448858	3.592502	1.421730
H	-4.746317	-1.084116	-0.124458
H	-6.656063	2.489471	1.250531
H	-6.813229	0.144558	0.469353

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	1.730277
O2	C14	1.428280
O2	C11	1.339764
O3	C11	1.198851
O4	C25	1.365760
O4	C21	1.358699
N5	C22	1.148229
C6	H31	1.094644
C6	C11	1.512709
C6	C8	1.515844
C6	C7	1.536172
C7	H32	1.093723
C7	C9	1.525488
C7	C10	1.524505
C8	C12	1.392318
C8	C13	1.388909
C9	H35	1.092431
C9	H33	1.090320
C9	H34	1.089569
C10	H37	1.090275
C10	H36	1.092618
C10	H38	1.089573
C12	H39	1.082424
C12	C15	1.383893
C13	H40	1.082783
C13	C16	1.386699
C14	C22	1.463262
C14	C17	1.507761
C14	H41	1.094010
C15	C18	1.385986
C15	H42	1.081054
C16	H43	1.081197
C16	C18	1.384138
C17	C20	1.387827
C17	C19	1.388731
C19	C21	1.385216
C19	H44	1.083394
C20	H45	1.081544
C20	C23	1.387246
C21	C24	1.391161
C23	H46	1.081618
C23	C24	1.384187
C24	H47	1.082243
C25	C27	1.387449
C25	C26	1.389338
C26	C28	1.386807
C26	H48	1.083126
C27	H49	1.082044
C27	C29	1.385591
C28	C30	1.387022
C28	H50	1.081282
C29	H51	1.081992
C29	C30	1.387008
C30	H52	1.081452

Total SCF energy

	Value	Units
Total Energy	-1706.63255400	Eh
Nuclear Repulsion	2998.02419119	Eh
Electronic Energy	-4704.65674519	Eh
One Electron Energy	-8290.10739479	Eh
Two Electron Energy	3585.45064960	Eh
Potential Energy	-3407.24034695	Eh
Kinetic Energy	1700.60779295	Eh
Virial Ratio	2.00354271
Dispersion correction	-0.030992361	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.36568	-16.67439	-0.30871
y	-10.96783	9.79985	-1.16799
z	0.34301	-1.20403	-0.86102
μ [Debye]			3.77083

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1706.632554	Eh
Final Single Point Energy	-1706.66354636
Nuclear Repulsion	2998.02419119	Eh
Dispersion correction	-0.030992361	Eh

Report data

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