Cyfluthrin_CONF191_gas

Title:	Cyfluthrin_CONF191_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454919
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C22H18Cl2FNO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
Cyfluthrin_CONF191_gas
Cl	-3.293889	5.684271	-0.048887
Cl	-5.218146	4.763199	-1.991774
F	3.979280	-3.091018	2.414283
O	0.486684	0.610817	-1.206338
O	0.637388	2.240885	0.320912
O	3.103895	-4.009011	0.005522
N	2.457251	-0.086697	-3.768458
C	-2.361459	1.529887	0.860475
C	-2.280750	2.722229	-0.044781
C	-1.510432	1.463241	-0.393992
C	-3.610268	0.679753	0.853851
C	-1.729693	1.636381	2.226694
C	-3.402384	3.135268	-0.899574
C	-0.035532	1.509650	-0.354090
C	-3.898220	4.364714	-0.967054
C	1.909643	0.557415	-1.297198
C	2.488980	-0.429363	-0.315274
C	2.204505	0.194291	-2.684172
C	2.506573	-1.790346	-0.600328
C	2.973331	0.022746	0.905158
C	3.016371	-2.691010	0.316693
C	3.478448	-0.873799	1.834337
C	3.496147	-2.219629	1.534165
C	2.197255	-4.885739	0.532756
C	1.077513	-4.492897	1.251301
C	2.440761	-6.230820	0.285237
C	0.205167	-5.462483	1.728157
C	1.557990	-7.182788	0.762800
C	0.436114	-6.806528	1.489631
H	-1.664501	3.530262	0.333124
H	-1.914848	0.851867	-1.192830
H	-3.398364	-0.307619	1.265732
H	-4.385021	1.138970	1.469538
H	-4.025448	0.533159	-0.142444
H	-1.411862	0.655244	2.583604
H	-0.868112	2.297787	2.249759
H	-2.465160	2.022290	2.934105
H	-3.873107	2.389465	-1.528060
H	2.337017	1.548067	-1.115593
H	2.148234	-2.169733	-1.550014
H	2.955393	1.078364	1.138633
H	3.864491	-0.531917	2.784990
H	0.869442	-3.447660	1.438827
H	3.317269	-6.518666	-0.279965
H	-0.666024	-5.153771	2.290684
H	1.750958	-8.229129	0.566279
H	-0.249307	-7.554389	1.863776

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	C15	1.717404
Cl2	C15	1.717861
F3	C23	1.329415
O4	C16	1.426857
O4	C14	1.344224
O5	C14	1.201313
O6	C21	1.357061
O6	C24	1.366976
N7	C18	1.148264
C8	C9	1.499227
C8	C12	1.508981
C8	C10	1.517358
C8	C11	1.510727
C9	H30	1.084201
C9	C13	1.469468
C9	C10	1.516703
C10	C14	1.476169
C10	H31	1.084192
C11	H33	1.090960
C11	H32	1.090620
C11	H34	1.089251
C12	H36	1.086422
C12	H37	1.090994
C12	H35	1.091344
C13	H38	1.082957
C13	C15	1.327383
C16	C17	1.507825
C16	H39	1.094084
C16	C18	1.463728
C17	C20	1.388687
C17	C19	1.390626
C19	H40	1.083626
C19	C21	1.382757
C20	C22	1.386474
C20	H41	1.081278
C21	C23	1.390907
C22	H42	1.081505
C22	C23	1.379012
C24	C26	1.389174
C24	C25	1.387247
C25	H43	1.082118
C25	C27	1.388696
C26	H44	1.081931
C26	C28	1.383327
C27	C29	1.384445
C27	H45	1.081995
C28	H46	1.081983
C28	C29	1.388690
C29	H47	1.081241

Total SCF energy

	Value	Units
Total Energy	-2149.91449394	Eh
Nuclear Repulsion	2853.49613904	Eh
Electronic Energy	-5003.41063299	Eh
One Electron Energy	-8619.84175494	Eh
Two Electron Energy	3616.43112195	Eh
Potential Energy	-4293.43914206	Eh
Kinetic Energy	2143.52464812	Eh
Virial Ratio	2.00298100
Dispersion correction	-0.023242462	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.54275	-1.38554	-0.84280
y	-27.03867	26.70042	-0.33825
z	14.45213	-13.06506	1.38708
μ [Debye]			4.21411

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.91449394	Eh
Final Single Point Energy	-2149.93773641
Nuclear Repulsion	2853.49613904	Eh
Dispersion correction	-0.023242462	Eh

Report data

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