Cyphenothrin_RR_CONF207_gas

Title:	Cyphenothrin_RR_CONF207_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/458391
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_CONF207_gas
O	-1.119073	1.686267	1.312348
O	-0.762171	2.503045	-0.739770
O	-0.264340	-3.103810	0.157229
N	-3.771447	0.682833	3.020030
C	2.209819	1.917449	0.215119
C	1.958319	3.393233	0.105539
C	0.995627	2.536478	0.890151
C	2.038403	1.066970	-1.020496
C	3.291458	1.407835	1.136739
C	2.776168	4.394628	0.817375
C	-0.356031	2.273951	0.365163
C	3.355107	5.475291	0.289624
C	3.283846	5.864267	-1.155707
C	4.152823	6.412820	1.146273
C	-2.370130	1.186506	0.872625
C	-2.212325	-0.068047	0.042889
C	-3.140027	0.912005	2.088465
C	-1.340347	-1.058899	0.466863
C	-2.934259	-0.222358	-1.130430
C	-1.176605	-2.205744	-0.298256
C	-2.775377	-1.378067	-1.877453
C	-1.897092	-2.371947	-1.476179
C	-0.283447	-4.389364	-0.313717
C	-1.348858	-5.232243	-0.027784
C	0.806354	-4.843652	-1.038462
C	-1.315369	-6.542419	-0.477695
C	0.831999	-6.159733	-1.476912
C	-0.227729	-7.010371	-1.202448
H	1.573525	3.699719	-0.860924
H	1.053158	2.591528	1.972044
H	1.309801	1.470576	-1.719636
H	2.992517	0.990611	-1.544991
H	1.723356	0.054676	-0.758359
H	3.367093	1.978044	2.061290
H	3.101559	0.367822	1.406839
H	4.263955	1.452448	0.643746
H	2.910659	4.227917	1.882230
H	2.851209	6.861620	-1.265767
H	4.286614	5.912688	-1.587311
H	2.698419	5.180413	-1.765859
H	4.186160	6.092865	2.186985
H	5.181632	6.495229	0.786944
H	3.732645	7.421449	1.119799
H	-2.912483	1.941830	0.293956
H	-0.775717	-0.952584	1.384946
H	-3.603124	0.558482	-1.467683
H	-3.328673	-1.503372	-2.798423
H	-1.772189	-3.258792	-2.082724
H	-2.191185	-4.867106	0.545967
H	1.627613	-4.171062	-1.248359
H	-2.142216	-7.203206	-0.253842
H	1.684098	-6.517727	-2.039311
H	-0.205298	-8.035347	-1.546863

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	1.417131
O1	C11	1.350839
O2	C11	1.199296
O3	C20	1.358756
O3	C23	1.369235
N4	C17	1.148488
C5	C6	1.501066
C5	C9	1.509647
C5	C7	1.520897
C5	C8	1.509782
C6	H29	1.084459
C6	C10	1.475933
C6	C7	1.508781
C7	H30	1.084819
C7	C11	1.473605
C8	H33	1.092112
C8	H32	1.091448
C8	H31	1.087454
C9	H34	1.088877
C9	H36	1.091230
C9	H35	1.091166
C10	H37	1.086184
C10	C12	1.334737
C12	C13	1.498453
C12	C14	1.499720
C13	H39	1.092781
C13	H40	1.087505
C13	H38	1.092704
C14	H42	1.092866
C14	H43	1.092970
C14	H41	1.089295
C15	C17	1.465046
C15	C16	1.512371
C15	H44	1.095226
C16	C18	1.386321
C16	C19	1.386246
C18	H45	1.083045
C18	C20	1.388334
C19	C21	1.385262
C19	H46	1.082049
C20	C22	1.390765
C21	C22	1.385714
C21	H47	1.081676
C22	H48	1.081662
C23	C24	1.388273
C23	C25	1.385388
C24	C26	1.385678
C24	H49	1.082603
C25	C27	1.387431
C25	H50	1.082082
C26	H51	1.081862
C26	C28	1.388239
C27	H52	1.081908
C27	C28	1.386340
C28	H53	1.081527

Total SCF energy

	Value	Units
Total Energy	-1210.08272189	Eh
Nuclear Repulsion	2443.56007253	Eh
Electronic Energy	-3653.64279442	Eh
One Electron Energy	-6498.07441184	Eh
Two Electron Energy	2844.43161742	Eh
Potential Energy	-2414.85329758	Eh
Kinetic Energy	1204.77057569	Eh
Virial Ratio	2.00440926
Dispersion correction	-0.025390406	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.81730	-28.56522	1.25208
y	20.01544	-20.45655	-0.44111
z	-6.87567	5.60980	-1.26587
μ [Debye]			4.66245

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1210.08272189	Eh
Final Single Point Energy	-1210.1081123
Nuclear Repulsion	2443.56007253	Eh
Dispersion correction	-0.025390406	Eh

Report data

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