Cypermethrin_theta_CONF311_gas

Title:	Cypermethrin_theta_CONF311_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/457580
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_theta_CONF311_gas
Cl	1.930033	-3.338000	-2.492340
Cl	3.809145	-5.421379	-1.813168
O	-0.218055	-0.572747	-0.390051
O	-1.718161	-2.230870	-0.539269
O	-1.505753	4.184474	2.112429
N	0.219379	1.860837	-2.587805
C	0.212969	-3.650423	1.478328
C	0.437106	-4.151549	0.091727
C	0.458939	-2.663216	0.347309
C	-1.154286	-3.795288	2.100106
C	1.339346	-3.767083	2.477491
C	1.682274	-4.849734	-0.295040
C	-0.622624	-1.843995	-0.231006
C	2.380504	-4.569671	-1.387351
C	-1.149803	0.344863	-0.959354
C	-1.853914	1.133387	0.118664
C	-0.374650	1.193400	-1.866333
C	-1.325190	2.329371	0.584338
C	-3.019077	0.616318	0.672671
C	-1.977058	3.018705	1.599407
C	-3.646150	1.302453	1.700710
C	-3.136643	2.503726	2.163514
C	-0.822061	5.055308	1.306921
C	0.367207	5.578882	1.788224
C	-1.320748	5.447305	0.070990
C	1.061590	6.505992	1.025181
C	-0.610317	6.364304	-0.686344
C	0.580548	6.897889	-0.214464
H	-0.455454	-4.499000	-0.423256
H	1.430069	-2.182649	0.359771
H	-1.335959	-3.001198	2.826174
H	-1.213451	-4.746553	2.631755
H	-1.958696	-3.773881	1.369663
H	1.317045	-4.742284	2.967785
H	1.242540	-3.006158	3.252839
H	2.321277	-3.648604	2.018741
H	2.037187	-5.659818	0.331460
H	-1.889296	-0.193617	-1.559479
H	-0.416797	2.731845	0.152176
H	-3.430471	-0.315055	0.307700
H	-4.553247	0.905916	2.136635
H	-3.631769	3.051009	2.954753
H	0.739402	5.262634	2.753757
H	-2.253155	5.040455	-0.299215
H	1.989550	6.915849	1.401123
H	-0.994878	6.664358	-1.651924
H	1.129312	7.613693	-0.810995

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	1.714916
Cl2	C14	1.716899
O3	C15	1.426278
O3	C13	1.343519
O4	C13	1.202040
O5	C23	1.369171
O5	C20	1.358064
N6	C17	1.148418
C7	C9	1.521277
C7	C11	1.510186
C7	C8	1.491317
C7	C10	1.508967
C8	H29	1.087471
C8	C9	1.510276
C8	C12	1.479018
C9	H30	1.083602
C9	C13	1.474907
C10	H31	1.091219
C10	H32	1.091355
C10	H33	1.086775
C11	H34	1.091743
C11	H36	1.090265
C11	H35	1.090662
C12	H37	1.083837
C12	C14	1.326312
C15	C16	1.509856
C15	H38	1.094057
C15	C17	1.464066
C16	C18	1.388085
C16	C19	1.389924
C18	C20	1.389417
C18	H39	1.083479
C19	H40	1.081621
C19	C21	1.385953
C20	C22	1.388545
C21	C22	1.384501
C21	H41	1.081710
C22	H42	1.082002
C23	C25	1.389200
C23	C24	1.385691
C24	C26	1.387060
C24	H43	1.082033
C25	C27	1.385335
C25	H44	1.082572
C26	H45	1.081862
C26	C28	1.386256
C27	H46	1.081788
C27	C28	1.387639
C28	H47	1.081373

Total SCF energy

	Value	Units
Total Energy	-2050.66034997	Eh
Nuclear Repulsion	2728.26542148	Eh
Electronic Energy	-4778.92577144	Eh
One Electron Energy	-8232.19196662	Eh
Two Electron Energy	3453.26619518	Eh
Potential Energy	-4095.20150523	Eh
Kinetic Energy	2044.54115527	Eh
Virial Ratio	2.00299294
Dispersion correction	-0.024223734	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.75315	16.29884	-0.45431
y	15.21300	-15.75365	-0.54065
z	25.45118	-23.98080	1.47038
μ [Debye]			4.14611

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.66034997	Eh
Final Single Point Energy	-2050.6845737
Nuclear Repulsion	2728.26542148	Eh
Dispersion correction	-0.024223734	Eh

Report data

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