Cypermethrin_CONF36_gas

Title:	Cypermethrin_CONF36_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456690
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C22H19Cl2NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
Cypermethrin_CONF36_gas
Cl	-3.813376	-3.278013	-1.473881
Cl	-3.451731	-5.757617	-0.048342
O	1.914301	-1.082846	0.130240
O	0.130735	-0.155794	-0.855059
O	1.739666	4.528095	0.009512
N	5.002944	-1.552212	-0.932786
C	-1.314178	-1.333757	1.673876
C	-1.598396	-2.166232	0.458773
C	-0.164944	-1.836776	0.821342
C	-1.717347	0.120469	1.640396
C	-1.434857	-1.946243	3.049419
C	-2.056471	-3.558270	0.546987
C	0.594675	-0.930975	-0.064008
C	-2.982785	-4.113717	-0.224915
C	2.776239	-0.224704	-0.616116
C	2.983766	1.085910	0.102400
C	4.023100	-0.972891	-0.783183
C	2.260244	2.196664	-0.310264
C	3.843112	1.169064	1.190912
C	2.393447	3.395800	0.379221
C	3.978498	2.374588	1.859313
C	3.253866	3.487312	1.464719
C	0.486863	4.445675	-0.534747
C	0.227184	5.201735	-1.666983
C	-0.513867	3.679526	0.049326
C	-1.046714	5.193699	-2.215312
C	-1.779340	3.672784	-0.514733
C	-2.052849	4.428403	-1.645954
H	-1.977629	-1.606501	-0.388416
H	0.426356	-2.628968	1.266609
H	-2.733827	0.224321	2.023489
H	-1.693733	0.545835	0.639936
H	-1.061838	0.716790	2.278590
H	-2.476864	-1.957288	3.372721
H	-0.866913	-1.361182	3.773861
H	-1.062618	-2.968621	3.099805
H	-1.607420	-4.199874	1.294793
H	2.362423	-0.042074	-1.612395
H	1.589655	2.122077	-1.156582
H	4.414395	0.306389	1.509060
H	4.651657	2.449661	2.702562
H	3.353990	4.429570	1.987058
H	1.018704	5.793592	-2.107341
H	-0.309637	3.092778	0.935786
H	-1.248756	5.785287	-3.098280
H	-2.558294	3.074358	-0.060671
H	-3.043276	4.420573	-2.080039

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	C14	1.717032
Cl2	C14	1.718574
O3	C13	1.342464
O3	C15	1.427022
O4	C13	1.200795
O5	C20	1.358752
O5	C23	1.368403
N6	C17	1.148080
C7	C10	1.509450
C7	C11	1.510570
C7	C8	1.500090
C7	C9	1.516767
C8	C12	1.468123
C8	H29	1.083903
C8	C9	1.514854
C9	C13	1.476936
C9	H30	1.084189
C10	H32	1.087389
C10	H31	1.091227
C10	H33	1.092054
C11	H35	1.090721
C11	H36	1.089200
C11	H34	1.091066
C12	H37	1.082828
C12	C14	1.327559
C15	C17	1.463679
C15	H38	1.094152
C15	C16	1.508987
C16	C19	1.389334
C16	C18	1.388362
C18	H39	1.082362
C18	C20	1.389626
C19	C21	1.385055
C19	H40	1.082493
C20	C22	1.388165
C21	H41	1.081595
C21	C22	1.385262
C22	H42	1.081995
C23	C24	1.386008
C23	C25	1.389095
C24	H43	1.081995
C24	C26	1.386919
C25	H44	1.082495
C25	C27	1.385507
C26	H45	1.081864
C26	C28	1.386418
C27	H46	1.082153
C27	C28	1.387598
C28	H47	1.081405

Total SCF energy

	Value	Units
Total Energy	-2050.66149469	Eh
Nuclear Repulsion	2766.66661835	Eh
Electronic Energy	-4817.32811305	Eh
One Electron Energy	-8308.39271596	Eh
Two Electron Energy	3491.06460291	Eh
Potential Energy	-4095.19830413	Eh
Kinetic Energy	2044.53680944	Eh
Virial Ratio	2.00299563
Dispersion correction	-0.025090817	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.46911	-8.43190	-0.96278
y	28.89061	-28.09228	0.79834
z	15.81100	-14.67820	1.13280
μ [Debye]			4.28918

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.66149469	Eh
Final Single Point Energy	-2050.68658551
Nuclear Repulsion	2766.66661835	Eh
Dispersion correction	-0.025090817	Eh

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