Permethrin_trans_CONF64_water

Title:	Permethrin_trans_CONF64_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/417712
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_CONF64_water
Cl	3.379979	-3.800755	1.623987
Cl	4.765313	-4.664090	-0.753819
O	-1.720431	-1.567157	-1.619479
O	-1.084756	-1.795436	0.511858
O	-2.141220	3.335350	-0.604702
C	1.528275	-0.574006	-0.888897
C	1.743582	-1.958138	-0.337056
C	0.557121	-1.685956	-1.231040
C	2.388081	-0.068958	-2.021369
C	1.134373	0.511926	0.083457
C	2.808840	-2.837382	-0.832226
C	-0.804118	-1.700014	-0.659740
C	3.547891	-3.645636	-0.082935
C	-3.079893	-1.406461	-1.211768
C	-3.310651	-0.104972	-0.494946
C	-2.604423	1.039532	-0.853493
C	-4.248234	-0.037356	0.527575
C	-2.837969	2.228872	-0.184124
C	-4.484693	1.165866	1.178854
C	-3.781216	2.308427	0.832777
C	-1.519744	4.129202	0.325307
C	-1.459025	5.488532	0.050051
C	-0.926551	3.608880	1.469508
C	-0.800828	6.334218	0.931069
C	-0.280393	4.469641	2.346127
C	-0.215426	5.831877	2.085471
H	1.505043	-2.060398	0.715410
H	0.620069	-2.041650	-2.253701
H	2.601899	-0.830461	-2.769951
H	1.887141	0.755923	-2.530609
H	3.339497	0.306554	-1.640902
H	2.030986	0.991098	0.480130
H	0.545304	1.282645	-0.417723
H	0.560410	0.144474	0.931749
H	3.007842	-2.843656	-1.897304
H	-3.649166	-1.438451	-2.140752
H	-3.403208	-2.249529	-0.597990
H	-1.864663	1.018071	-1.644838
H	-4.791152	-0.926889	0.822090
H	-5.219288	1.213629	1.971788
H	-3.965900	3.243323	1.346509
H	-1.921128	5.878153	-0.848268
H	-0.960660	2.547449	1.681310
H	-0.755006	7.393529	0.714519
H	0.178580	4.065930	3.239175
H	0.288886	6.495484	2.774914

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	1.722161
Cl2	C13	1.723209
O3	C12	1.333559
O3	C14	1.428352
O4	C12	1.208514
O5	C18	1.373550
O5	C21	1.371623
C6	C9	1.508918
C6	C8	1.515465
C6	C7	1.505559
C6	C10	1.509927
C7	C11	1.467323
C7	H27	1.083994
C7	C8	1.510291
C8	H28	1.084581
C8	C12	1.476331
C9	H30	1.091190
C9	H31	1.091310
C9	H29	1.089027
C10	H34	1.088142
C10	H33	1.091875
C10	H32	1.091270
C11	C13	1.326992
C11	H35	1.083528
C14	H36	1.090003
C14	H37	1.091797
C14	C15	1.503648
C15	C17	1.388950
C15	C16	1.391835
C16	H38	1.083482
C16	C18	1.384604
C17	C19	1.388460
C17	H39	1.082944
C18	C20	1.389292
C19	C20	1.385675
C19	H40	1.081968
C20	H41	1.082617
C21	C22	1.388247
C21	C23	1.389895
C22	H42	1.082738
C22	C24	1.387300
C23	H43	1.082894
C23	C25	1.388125
C24	H44	1.082189
C24	C26	1.388411
C25	H45	1.082208
C25	C26	1.388470
C26	H46	1.081682

Solvation input


CPCM Dielectric	-0.03153621Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1958.43633388	Eh
Nuclear Repulsion	2503.90184098	Eh
Electronic Energy	-4462.33817485	Eh
One Electron Energy	-7661.70506537	Eh
Two Electron Energy	3199.36689051	Eh
Potential Energy	-3910.99223356	Eh
Kinetic Energy	1952.55589968	Eh
Virial Ratio	2.00301166
Dispersion correction	-0.024217745	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.34071	19.74613	-0.59458
y	32.88702	-31.94659	0.94043
z	-3.69774	2.72207	-0.97567
μ [Debye]			3.76140

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.43633388	Eh
Final Single Point Energy	-1958.46055162
CPCM Dielectric	-0.03153621	Eh
Nuclear Repulsion	2503.90184098	Eh
Dispersion correction	-0.024217745	Eh

Report data

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