Cyphenothrin_RR_CONF733_gas

Title:	Cyphenothrin_RR_CONF733_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/458549
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C24H25NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

53
Cyphenothrin_RR_CONF733_gas
O	-0.494408	1.541966	-0.035743
O	-1.180201	3.565774	0.621572
O	-0.016308	-3.388511	-0.740613
N	-1.905490	0.697292	2.906838
C	1.416301	4.516528	-0.891215
C	1.679758	4.448566	0.572615
C	1.074707	3.245958	-0.127810
C	0.323596	5.423849	-1.400511
C	2.578577	4.384687	-1.846906
C	3.053735	4.372067	1.132781
C	-0.307989	2.860827	0.192863
C	3.422020	3.614371	2.167062
C	2.487348	2.701981	2.900926
C	4.830765	3.623092	2.677670
C	-1.757519	1.004514	0.310795
C	-1.905558	-0.330641	-0.372393
C	-1.841258	0.848994	1.769995
C	-0.910571	-1.289163	-0.237836
C	-3.042530	-0.602317	-1.117276
C	-1.051287	-2.516719	-0.864031
C	-3.176511	-1.837739	-1.734287
C	-2.187267	-2.798165	-1.618014
C	-0.261162	-4.733585	-0.710663
C	0.517811	-5.548186	-1.517129
C	-1.216727	-5.279447	0.137406
C	0.340287	-6.923096	-1.471137
C	-1.390629	-6.653873	0.165784
C	-0.616046	-7.480441	-0.636174
H	0.962029	4.995395	1.180265
H	1.741409	2.410478	-0.306243
H	-0.104522	5.038872	-2.328000
H	-0.485093	5.556636	-0.686124
H	0.740620	6.409234	-1.616530
H	3.042640	5.357331	-2.022362
H	3.350935	3.712521	-1.473580
H	2.240861	4.001577	-2.810984
H	3.799035	5.013974	0.671475
H	1.449011	2.809239	2.596967
H	2.774117	1.657389	2.756491
H	2.534572	2.888461	3.975772
H	5.478108	4.272514	2.089822
H	4.867783	3.961193	3.715998
H	5.258254	2.617537	2.663715
H	-2.566567	1.674172	0.003485
H	-0.021532	-1.094112	0.348480
H	-3.820160	0.143633	-1.220938
H	-4.058291	-2.052444	-2.322735
H	-2.296523	-3.754027	-2.113153
H	1.259504	-5.103675	-2.167587
H	-1.813320	-4.638685	0.774299
H	0.950599	-7.559407	-2.098191
H	-2.132752	-7.080521	0.827453
H	-0.754712	-8.552580	-0.606019

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	C15	1.415766
O1	C11	1.351446
O2	C11	1.200623
O3	C20	1.358836
O3	C23	1.367507
N4	C17	1.148717
C5	C6	1.488901
C5	C8	1.508847
C5	C9	1.510501
C5	C7	1.521125
C6	H29	1.087840
C6	C10	1.485749
C6	C7	1.517547
C7	H30	1.083677
C7	C11	1.470716
C8	H33	1.091585
C8	H32	1.087179
C8	H31	1.091663
C9	H35	1.089824
C9	H36	1.090996
C9	H34	1.091868
C10	H37	1.086425
C10	C12	1.333969
C12	C14	1.498452
C12	C13	1.498207
C13	H39	1.092827
C13	H38	1.087216
C13	H40	1.091924
C14	H43	1.092741
C14	H41	1.089205
C14	H42	1.092615
C15	H44	1.094276
C15	C17	1.469851
C15	C16	1.507083
C16	C19	1.386133
C16	C18	1.388117
C18	H45	1.082683
C18	C20	1.385213
C19	H46	1.082541
C19	C21	1.387415
C20	C22	1.392176
C21	C22	1.383669
C21	H47	1.081622
C22	H48	1.082022
C23	C25	1.389349
C23	C24	1.385915
C24	C26	1.387086
C24	H49	1.082032
C25	C27	1.385675
C25	H50	1.082650
C26	H51	1.081928
C26	C28	1.386495
C27	C28	1.387923
C27	H52	1.081934
C28	H53	1.081490

Total SCF energy

	Value	Units
Total Energy	-1210.08232413	Eh
Nuclear Repulsion	2407.25064172	Eh
Electronic Energy	-3617.33296585	Eh
One Electron Energy	-6425.59008585	Eh
Two Electron Energy	2808.25712001	Eh
Potential Energy	-2414.86053581	Eh
Kinetic Energy	1204.77821168	Eh
Virial Ratio	2.00440256
Dispersion correction	-0.024675740	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.37824	-20.87259	0.50566
y	21.26711	-21.93031	-0.66319
z	-0.63443	-0.92840	-1.56282
μ [Debye]			4.50259

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1210.08232413	Eh
Final Single Point Energy	-1210.10699987
Nuclear Repulsion	2407.25064172	Eh
Dispersion correction	-0.024675740	Eh

Report data

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