Fenvalerate_CONF17_gas

Title:	Fenvalerate_CONF17_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/419486
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_CONF17_gas
Cl	-2.568235	-1.530219	2.691222
O	2.749959	0.708331	-0.354515
O	1.992285	-0.297993	-2.213754
O	-2.562755	1.087473	0.536714
N	3.912891	3.825064	-0.480720
C	2.652465	-1.631970	-0.309986
C	2.980587	-2.850622	-1.177082
C	1.356078	-1.710631	0.476875
C	4.308935	-2.649444	-1.900632
C	3.025628	-4.114292	-0.324898
C	2.453624	-0.363489	-1.110908
C	0.178206	-2.139933	-0.126803
C	1.294381	-1.225754	1.777659
C	2.113894	1.943033	-0.679058
C	-1.026617	-2.105681	0.554049
C	0.094134	-1.171757	2.467496
C	0.946505	2.126999	0.260129
C	-1.062642	-1.612174	1.847850
C	-0.271493	1.558165	-0.098261
C	1.101321	2.745225	1.491833
C	-1.344876	1.630052	0.779962
C	3.125725	2.992283	-0.558234
C	0.026028	2.795202	2.366069
C	-1.193419	2.244730	2.017978
C	-3.032305	0.861995	-0.723591
C	-3.776496	-0.294728	-0.909331
C	-2.862229	1.763956	-1.766345
C	-4.333458	-0.558915	-2.150114
C	-3.416286	1.480661	-3.005512
C	-4.147898	0.320138	-3.206823
H	3.473002	-1.476626	0.397993
H	2.201354	-2.966421	-1.935536
H	4.290963	-1.790066	-2.570166
H	5.126401	-2.507602	-1.190079
H	4.552252	-3.523410	-2.505280
H	3.800438	-4.043114	0.441864
H	3.256387	-4.983076	-0.941859
H	2.079210	-4.308611	0.178761
H	0.186609	-2.497055	-1.148480
H	2.193752	-0.865029	2.260287
H	1.772396	1.932341	-1.718481
H	-1.931564	-2.446303	0.071548
H	0.058320	-0.777921	3.473371
H	-0.373475	1.056177	-1.052269
H	2.046882	3.191684	1.770802
H	0.137152	3.277580	3.327811
H	-2.036643	2.285239	2.694694
H	-3.927115	-0.966374	-0.074202
H	-2.311709	2.683560	-1.617307
H	-4.915930	-1.460044	-2.289554
H	-3.279129	2.182675	-3.817163
H	-4.577790	0.107962	-4.176069

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	1.727658
O2	C11	1.344895
O2	C14	1.426322
O3	C11	1.197244
O4	C25	1.363703
O4	C21	1.355283
N5	C22	1.148548
C6	H31	1.094827
C6	C8	1.518538
C6	C7	1.531219
C6	C11	1.513294
C7	C9	1.525944
C7	H32	1.093557
C7	C10	1.524831
C8	C13	1.389587
C8	C12	1.391442
C9	H34	1.092362
C9	H35	1.090238
C9	H33	1.089555
C10	H37	1.090264
C10	H36	1.092392
C10	H38	1.089559
C12	H39	1.082326
C12	C15	1.384316
C13	H40	1.082553
C13	C16	1.385418
C14	H41	1.094137
C14	C22	1.462643
C14	C17	1.509541
C15	C18	1.385196
C15	H42	1.080629
C16	H43	1.080821
C16	C18	1.384218
C17	C20	1.386819
C17	C19	1.391235
C19	H44	1.082831
C19	C21	1.388738
C20	H45	1.082236
C20	C23	1.386738
C21	C24	1.390486
C23	C24	1.382475
C23	H46	1.081658
C24	H47	1.081948
C25	C27	1.389171
C25	C26	1.387922
C26	H48	1.082236
C26	C28	1.385476
C27	H49	1.082107
C27	C29	1.386640
C28	C30	1.387011
C28	H50	1.082012
C29	H51	1.081856
C29	C30	1.386577
C30	H52	1.081325

Total SCF energy

	Value	Units
Total Energy	-1706.62762229	Eh
Nuclear Repulsion	3117.50438638	Eh
Electronic Energy	-4824.13200867	Eh
One Electron Energy	-8529.15944359	Eh
Two Electron Energy	3705.02743492	Eh
Potential Energy	-3407.24911447	Eh
Kinetic Energy	1700.62149218	Eh
Virial Ratio	2.00353173
Dispersion correction	-0.035305125	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.55442	-15.18847	-0.63405
y	-14.95136	13.90575	-1.04561
z	-13.30653	13.41296	0.10643
μ [Debye]			3.11994

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1706.62762229	Eh
Final Single Point Energy	-1706.66292742
Nuclear Repulsion	3117.50438638	Eh
Dispersion correction	-0.035305125	Eh

Report data

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