Cypermethrin_zeta_CONF326_gas

Title:	Cypermethrin_zeta_CONF326_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/457978
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_zeta_CONF326_gas
Cl	-1.995218	2.560568	-2.430658
Cl	-4.517673	3.809041	-1.781222
O	0.937775	0.666745	-0.069771
O	1.722674	2.728540	-0.481450
O	1.552351	-4.129147	1.855584
N	1.362550	-0.885111	-2.995926
C	-0.543522	3.511817	1.573028
C	-0.941339	3.825767	0.171231
C	-0.439319	2.439787	0.499154
C	0.695424	4.157841	2.140727
C	-1.625537	3.279772	2.600479
C	-2.353760	4.025975	-0.221102
C	0.853586	2.012295	-0.068086
C	-2.884749	3.528284	-1.330205
C	2.078870	0.069285	-0.667206
C	2.611252	-1.021674	0.225588
C	1.671792	-0.462991	-1.973081
C	1.783456	-2.074287	0.601543
C	3.923552	-0.962250	0.664536
C	2.288902	-3.079458	1.412924
C	4.415033	-1.969354	1.484511
C	3.608245	-3.027072	1.855527
C	0.442361	-4.548321	1.172972
C	0.485813	-4.835477	-0.185248
C	-0.720533	-4.744465	1.901520
C	-0.653094	-5.316246	-0.811664
C	-1.848917	-5.239146	1.264809
C	-1.822029	-5.521444	-0.092263
H	-0.228612	4.428720	-0.386173
H	-1.182214	1.653419	0.563074
H	1.450477	4.361143	1.385729
H	1.145136	3.525578	2.908168
H	0.430995	5.106746	2.609908
H	-1.252793	2.653728	3.412160
H	-2.503232	2.787582	2.180692
H	-1.951016	4.225968	3.037211
H	-2.987892	4.639251	0.408518
H	2.855977	0.818673	-0.841807
H	0.756409	-2.107202	0.259411
H	4.561751	-0.138714	0.370985
H	5.438771	-1.931486	1.831485
H	3.986052	-3.819107	2.488400
H	1.398079	-4.688802	-0.749910
H	-0.732815	-4.519406	2.959822
H	-0.620795	-5.536894	-1.870197
H	-2.754912	-5.397811	1.834928
H	-2.705200	-5.901965	-0.587111

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	1.714274
Cl2	C14	1.717173
O3	C13	1.348182
O3	C15	1.419854
O4	C13	1.199663
O5	C23	1.368848
O5	C20	1.356577
N6	C17	1.148925
C7	C11	1.510052
C7	C8	1.490590
C7	C9	1.520958
C7	C10	1.508183
C8	C12	1.479507
C8	H29	1.087305
C8	C9	1.510132
C9	H30	1.083676
C9	C13	1.475166
C10	H32	1.091313
C10	H31	1.086949
C10	H33	1.091089
C11	H34	1.090732
C11	H36	1.091768
C11	H35	1.090331
C12	H37	1.083814
C12	C14	1.326558
C15	H38	1.093601
C15	C17	1.467767
C15	C16	1.506885
C16	C19	1.385041
C16	C18	1.390893
C18	C20	1.387149
C18	H39	1.083034
C19	H40	1.082442
C19	C21	1.388586
C20	C22	1.392590
C21	H41	1.081603
C21	C22	1.381060
C22	H42	1.081936
C23	C24	1.388923
C23	C25	1.386210
C24	H43	1.082860
C24	C26	1.385873
C25	H44	1.082038
C25	C27	1.386853
C26	C28	1.387823
C26	H45	1.081767
C27	H46	1.082145
C27	C28	1.386384
C28	H47	1.081509

Total SCF energy

	Value	Units
Total Energy	-2050.65980801	Eh
Nuclear Repulsion	2746.89825225	Eh
Electronic Energy	-4797.55806027	Eh
One Electron Energy	-8269.43194177	Eh
Two Electron Energy	3471.87388150	Eh
Potential Energy	-4095.19367679	Eh
Kinetic Energy	2044.53386878	Eh
Virial Ratio	2.00299625
Dispersion correction	-0.023620466	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.84979	-13.87919	-0.02940
y	-8.78959	8.96973	0.18014
z	26.18313	-24.29043	1.89270
μ [Debye]			4.83319

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.65980801	Eh
Final Single Point Energy	-2050.68342848
Nuclear Repulsion	2746.89825225	Eh
Dispersion correction	-0.023620466	Eh

Report data

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