Permethrin_trans_CONF155_gas

Title:	Permethrin_trans_CONF155_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/411205
Program:	Orca 5.0.3 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C21H20Cl2O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
Permethrin_trans_CONF155_gas
Cl	3.940911	-0.722739	1.310750
Cl	5.247571	-3.208701	0.648720
O	-1.081792	-1.422897	1.017478
O	-2.082135	-3.113995	-0.056106
O	-3.025752	3.450143	-0.319235
C	0.787014	-1.709154	-1.503440
C	1.463180	-1.939408	-0.176806
C	0.194134	-2.684249	-0.510736
C	1.379941	-2.301649	-2.758989
C	0.133083	-0.368403	-1.734775
C	2.723714	-2.687296	-0.067505
C	-1.108650	-2.444699	0.160187
C	3.818484	-2.258396	0.548740
C	-2.323668	-1.011250	1.599270
C	-3.063337	-0.081735	0.679763
C	-2.686139	1.255694	0.622021
C	-4.093095	-0.543374	-0.131642
C	-3.329061	2.123254	-0.250233
C	-4.739979	0.334792	-0.988387
C	-4.359774	1.664582	-1.059176
C	-1.729782	3.854089	-0.170916
C	-0.688049	3.229262	-0.845721
C	-1.484259	4.950503	0.641689
C	0.605135	3.701073	-0.687778
C	-0.187083	5.422386	0.779030
C	0.863084	4.796730	0.124216
H	1.353877	-1.125689	0.529776
H	0.300939	-3.726358	-0.793258
H	0.619555	-2.375270	-3.537895
H	2.186331	-1.671287	-3.137611
H	1.786313	-3.301105	-2.608836
H	-0.200638	0.105941	-0.814587
H	0.841589	0.308254	-2.216954
H	-0.732771	-0.467846	-2.392490
H	2.776709	-3.672942	-0.514028
H	-2.931097	-1.878114	1.861339
H	-2.041688	-0.501079	2.519860
H	-1.890724	1.618829	1.262633
H	-4.380349	-1.585348	-0.098633
H	-5.544596	-0.021993	-1.617531
H	-4.858287	2.352096	-1.729644
H	-0.886038	2.384936	-1.493460
H	-2.307451	5.428907	1.155879
H	1.415405	3.210233	-1.210980
H	0.001813	6.279581	1.411667
H	1.874388	5.161469	0.241917

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	C13	1.718688
Cl2	C13	1.719118
O3	C12	1.334072
O3	C14	1.431849
O4	C12	1.201005
O5	C18	1.362862
O5	C21	1.365544
C6	C9	1.509641
C6	C7	1.506710
C6	C8	1.512540
C6	C10	1.509555
C7	C11	1.469772
C7	C8	1.508899
C7	H27	1.083210
C8	H28	1.084996
C8	C12	1.484846
C9	H30	1.091318
C9	H31	1.089310
C9	H29	1.091009
C10	H32	1.087712
C10	H33	1.091944
C10	H34	1.091870
C11	H35	1.083369
C11	C13	1.327492
C14	H37	1.089621
C14	C15	1.502199
C14	H36	1.090460
C15	C17	1.389925
C15	C16	1.390801
C16	C18	1.388105
C16	H38	1.083945
C17	C19	1.386956
C17	H39	1.081348
C18	C20	1.388214
C19	C20	1.384886
C19	H40	1.081909
C20	H41	1.081997
C21	C23	1.386626
C21	C22	1.389596
C22	H42	1.082429
C22	C24	1.385596
C23	H43	1.082084
C23	C25	1.387156
C24	C26	1.387925
C24	H44	1.082221
C25	H45	1.081986
C25	C26	1.386751
C26	H46	1.081491

Total SCF energy

	Value	Units
Total Energy	-1958.42372248	Eh
Nuclear Repulsion	2547.29404881	Eh
Electronic Energy	-4505.71777129	Eh
One Electron Energy	-7747.32764137	Eh
Two Electron Energy	3241.60987008	Eh
Potential Energy	-3911.04422288	Eh
Kinetic Energy	1952.62050041	Eh
Virial Ratio	2.00297202
Dispersion correction	-0.024993216	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-24.25762	24.28110	0.02348
y	10.98565	-10.56322	0.42243
z	-14.89016	14.61650	-0.27365
μ [Debye]			1.28073

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.42372248	Eh
Final Single Point Energy	-1958.44871569
Nuclear Repulsion	2547.29404881	Eh
Dispersion correction	-0.024993216	Eh

Report data

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