Fenvalerate_CONF39_gas

Title:	Fenvalerate_CONF39_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/412656
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_CONF39_gas
Cl	-0.727934	-2.836091	3.758329
O	2.538375	0.911132	-0.429290
O	1.481300	0.097405	-2.227496
O	-3.101223	0.681787	-0.218858
N	2.866981	3.950545	0.852824
C	2.837160	-1.377535	-0.871059
C	2.947917	-2.396638	-2.012093
C	1.959298	-1.822166	0.283928
C	3.899329	-1.896947	-3.095578
C	3.417223	-3.745124	-1.477197
C	2.226126	-0.062443	-1.303309
C	2.471213	-1.920582	1.570914
C	0.604197	-2.074181	0.086201
C	1.620333	1.999723	-0.354424
C	1.658129	-2.254929	2.642961
C	-0.221371	-2.405269	1.146137
C	0.390384	1.565459	0.406310
C	0.311607	-2.485612	2.422001
C	-0.806536	1.400627	-0.271934
C	0.490107	1.231958	1.752929
C	-1.916678	0.913947	0.410062
C	2.331874	3.083066	0.324151
C	-0.618766	0.738759	2.415755
C	-1.826461	0.582844	1.752438
C	-3.558588	1.578750	-1.143526
C	-4.114780	1.071331	-2.307577
C	-3.520739	2.948965	-0.916250
C	-4.640227	1.943430	-3.248988
C	-4.040475	3.809259	-1.870499
C	-4.601502	3.313437	-3.038509
H	3.840511	-1.181704	-0.477163
H	1.957184	-2.526744	-2.457295
H	3.986631	-2.631298	-3.896910
H	3.562735	-0.965226	-3.547823
H	4.901888	-1.736184	-2.692072
H	3.502203	-4.467810	-2.289200
H	2.731480	-4.158633	-0.738190
H	4.401054	-3.663883	-1.008770
H	3.521191	-1.723089	1.747691
H	0.171239	-1.989066	-0.902623
H	1.347697	2.351774	-1.354051
H	2.067466	-2.321723	3.641511
H	-1.275942	-2.577703	0.983556
H	-0.871595	1.630579	-1.328196
H	1.428182	1.350052	2.279678
H	-0.547285	0.467628	3.460200
H	-2.695978	0.196715	2.267906
H	-4.136757	0.001396	-2.467272
H	-3.095133	3.342134	-0.001782
H	-5.075878	1.546187	-4.156153
H	-4.011732	4.876156	-1.692923
H	-5.007839	3.990399	-3.777453

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	1.728946
O2	C14	1.425986
O2	C11	1.345086
O3	C11	1.197681
O4	C21	1.361097
O4	C25	1.367017
N5	C22	1.148196
C6	H31	1.095544
C6	C11	1.513165
C6	C8	1.517344
C6	C7	1.533883
C7	H32	1.093931
C7	C10	1.524722
C7	C9	1.526046
C8	C13	1.392446
C8	C12	1.388552
C9	H35	1.092605
C9	H33	1.090425
C9	H34	1.089002
C10	H38	1.092679
C10	H36	1.090342
C10	H37	1.089663
C12	C15	1.386426
C12	H39	1.082916
C13	C16	1.383707
C13	H40	1.082807
C14	C22	1.463006
C14	H41	1.094315
C14	C17	1.509992
C15	H42	1.081259
C15	C18	1.383893
C16	C18	1.385045
C16	H43	1.080873
C17	C20	1.390881
C17	C19	1.385569
C19	H44	1.082959
C19	C21	1.390824
C20	C23	1.382817
C20	H45	1.082310
C21	C24	1.385547
C23	H46	1.081428
C23	C24	1.386660
C24	H47	1.082064
C25	C27	1.389452
C25	C26	1.386304
C26	H48	1.082010
C26	C28	1.386689
C27	H49	1.082578
C27	C29	1.385937
C28	C30	1.386622
C28	H50	1.081916
C29	C30	1.387385
C29	H51	1.081956
C30	H52	1.081400

Total SCF energy

	Value	Units
Total Energy	-1706.62921237	Eh
Nuclear Repulsion	3032.00955252	Eh
Electronic Energy	-4738.63876489	Eh
One Electron Energy	-8358.21910997	Eh
Two Electron Energy	3619.58034508	Eh
Potential Energy	-3407.25117140	Eh
Kinetic Energy	1700.62195903	Eh
Virial Ratio	2.00353239
Dispersion correction	-0.033341502	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.70577	-10.98399	-0.27822
y	-6.46610	5.53711	-0.92898
z	-22.36028	21.79580	-0.56448
μ [Debye]			2.85209

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1706.62921237	Eh
Final Single Point Energy	-1706.66255387
Nuclear Repulsion	3032.00955252	Eh
Dispersion correction	-0.033341502	Eh

Report data

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