Cyfluthrin_CONF143_gas

Title:	Cyfluthrin_CONF143_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454898
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_CONF143_gas
Cl	-2.533274	6.168441	-0.560914
Cl	-4.723431	5.486653	-2.310248
F	2.573170	-2.912110	3.418396
O	0.282675	0.617206	-1.179533
O	0.563081	2.271501	0.301625
O	1.079440	-3.894942	1.366558
N	2.305315	-0.913894	-3.299023
C	-2.524909	1.842706	0.701641
C	-2.279553	3.062443	-0.134718
C	-1.625796	1.748630	-0.516709
C	-3.839592	1.106044	0.602550
C	-1.943250	1.818802	2.094584
C	-3.303576	3.629484	-1.019768
C	-0.162598	1.612802	-0.391288
C	-3.486478	4.922185	-1.259224
C	1.666244	0.299197	-1.074908
C	1.937415	-0.573124	0.124224
C	2.011019	-0.379400	-2.326030
C	1.427401	-1.866539	0.171725
C	2.651296	-0.074283	1.202825
C	1.632259	-2.658011	1.286378
C	2.873926	-0.864445	2.320276
C	2.365601	-2.145591	2.352685
C	1.835698	-4.994399	1.063375
C	3.111254	-4.924212	0.523476
C	1.236065	-6.224341	1.303276
C	3.785973	-6.101804	0.227949
C	1.921955	-7.387048	1.001124
C	3.201019	-7.334335	0.462625
H	-1.600511	3.780941	0.309677
H	-2.051042	1.218642	-1.361421
H	-3.723393	0.083124	0.962912
H	-4.598654	1.592080	1.217082
H	-4.225388	1.045474	-0.414452
H	-1.707653	0.797646	2.399485
H	-1.039372	2.414441	2.190261
H	-2.677581	2.212897	2.798648
H	-3.971734	2.947980	-1.531271
H	2.267746	1.211513	-1.011619
H	0.863778	-2.275877	-0.658587
H	3.028015	0.939222	1.183213
H	3.429341	-0.487881	3.168402
H	3.583830	-3.972413	0.320131
H	0.239393	-6.259330	1.722880
H	4.780380	-6.044989	-0.194483
H	1.451712	-8.343320	1.188504
H	3.733068	-8.245915	0.227639

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	1.717378
Cl2	C15	1.718525
F3	C23	1.329051
O4	C14	1.345663
O4	C16	1.423495
O5	C14	1.200259
O6	C21	1.357216
O6	C24	1.368449
N7	C18	1.148481
C8	C12	1.509698
C8	C9	1.499151
C8	C11	1.510259
C8	C10	1.517113
C9	H30	1.083893
C9	C13	1.467471
C9	C10	1.516384
C10	C14	1.474832
C10	H31	1.084094
C11	H32	1.090747
C11	H33	1.090897
C11	H34	1.089404
C12	H37	1.090990
C12	H36	1.086708
C12	H35	1.091435
C13	C15	1.327354
C13	H38	1.082829
C16	C18	1.464469
C16	C17	1.507447
C16	H39	1.094592
C17	C19	1.391148
C17	C20	1.386308
C19	C21	1.382334
C19	H40	1.083811
C20	C22	1.386585
C20	H41	1.081432
C21	C23	1.391896
C22	H42	1.081482
C22	C23	1.378688
C24	C25	1.386889
C24	C26	1.389197
C25	H43	1.081942
C25	C27	1.388994
C26	C28	1.383340
C26	H44	1.081964
C27	H45	1.081907
C27	C29	1.384333
C28	H46	1.081987
C28	C29	1.388800
C29	H47	1.081329

Total SCF energy

	Value	Units
Total Energy	-2149.91421960	Eh
Nuclear Repulsion	2849.83713023	Eh
Electronic Energy	-4999.75134983	Eh
One Electron Energy	-8612.73078785	Eh
Two Electron Energy	3612.97943802	Eh
Potential Energy	-4293.44397032	Eh
Kinetic Energy	2143.52975072	Eh
Virial Ratio	2.00297848
Dispersion correction	-0.023456444	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.23931	-5.65844	-0.41913
y	-29.44056	29.26327	-0.17729
z	11.12789	-10.09951	1.02838
μ [Debye]			2.85844

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.9142196	Eh
Final Single Point Energy	-2149.93767605
Nuclear Repulsion	2849.83713023	Eh
Dispersion correction	-0.023456444	Eh

Report data

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