Cyphenothrin_RR_CONF973_water

Title:	Cyphenothrin_RR_CONF973_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/458937
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_CONF973_water
O	-0.725829	1.458017	-0.180453
O	-1.288334	1.155455	1.952535
O	-1.592491	-3.560730	-0.426920
N	-3.510789	3.240765	0.538716
C	2.131216	0.691483	0.699364
C	2.006053	2.177732	0.581803
C	1.005781	1.408199	1.432657
C	1.873256	-0.152410	-0.524390
C	3.194649	0.099334	1.592229
C	2.927205	3.115528	1.255563
C	-0.425393	1.316739	1.122425
C	3.574757	4.137445	0.686028
C	3.488256	4.509436	-0.762391
C	4.477756	5.016768	1.497215
C	-2.084988	1.338388	-0.556040
C	-2.666628	-0.049354	-0.357883
C	-2.884634	2.386252	0.091110
C	-1.826180	-1.150365	-0.482932
C	-4.024737	-0.226421	-0.138153
C	-2.353403	-2.429216	-0.368181
C	-4.537185	-1.513238	-0.035085
C	-3.712943	-2.617869	-0.146276
C	-0.312172	-3.517868	-0.933641
C	-0.077884	-3.151989	-2.252371
C	0.726212	-3.916364	-0.107004
C	1.219690	-3.186117	-2.741744
C	2.018796	-3.959390	-0.613571
C	2.270157	-3.591535	-1.927488
H	1.620567	2.507800	-0.376263
H	1.159407	1.479979	2.503782
H	1.441651	-1.116457	-0.250142
H	1.222022	0.323964	-1.253243
H	2.822649	-0.352770	-1.024543
H	4.152434	0.065492	1.069683
H	3.337260	0.659549	2.514999
H	2.930542	-0.924005	1.864939
H	3.084795	2.947491	2.317025
H	4.483941	4.508566	-1.212622
H	2.860527	3.846155	-1.353423
H	3.102565	5.525400	-0.876885
H	4.159864	6.060861	1.442023
H	4.502233	4.727034	2.546998
H	5.500538	4.986538	1.113751
H	-2.088700	1.569852	-1.624769
H	-0.768951	-1.014359	-0.663133
H	-4.692884	0.619952	-0.046910
H	-5.595821	-1.654378	0.136364
H	-4.113926	-3.619364	-0.058068
H	-0.896964	-2.848962	-2.892636
H	0.524975	-4.197842	0.918702
H	1.407018	-2.902379	-3.768963
H	2.831052	-4.274867	0.027723
H	3.278850	-3.620961	-2.317165

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	1.415164
O1	C11	1.344512
O2	C11	1.208206
O3	C20	1.364830
O3	C23	1.377614
N4	C17	1.150049
C5	C6	1.496136
C5	C9	1.509549
C5	C8	1.508732
C5	C7	1.522499
C6	H29	1.084175
C6	C10	1.477137
C6	C7	1.522064
C7	C11	1.467265
C7	H30	1.084464
C8	H32	1.087320
C8	H31	1.091275
C8	H33	1.091625
C9	H35	1.088891
C9	H34	1.091582
C9	H36	1.091488
C10	H37	1.086173
C10	C12	1.337164
C12	C13	1.497924
C12	C14	1.498880
C13	H38	1.092748
C13	H39	1.087798
C13	H40	1.092726
C14	H43	1.092722
C14	H41	1.092809
C14	H42	1.089307
C15	C17	1.468419
C15	H44	1.093513
C15	C16	1.517695
C16	C19	1.387117
C16	C18	1.390761
C18	H45	1.081066
C18	C20	1.388017
C19	H46	1.082170
C19	C21	1.388929
C20	C22	1.390389
C21	C22	1.382732
C21	H47	1.081677
C22	H48	1.082386
C23	C24	1.388455
C23	C25	1.385774
C24	C26	1.387209
C24	H49	1.082893
C25	H50	1.082497
C25	C27	1.388969
C26	C28	1.389553
C26	H51	1.082025
C27	C28	1.387400
C27	H52	1.081917
C28	H53	1.081747

Solvation input


CPCM Dielectric	-0.04176515Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1210.09068391	Eh
Nuclear Repulsion	2560.79317598	Eh
Electronic Energy	-3770.88385989	Eh
One Electron Energy	-6732.74067252	Eh
Two Electron Energy	2961.85681263	Eh
Potential Energy	-2414.78165656	Eh
Kinetic Energy	1204.69097265	Eh
Virial Ratio	2.00448224
Dispersion correction	-0.028973306	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	33.83603	-31.27641	2.55961
y	12.20622	-13.20669	-1.00047
z	-0.65455	-1.45076	-2.10531
μ [Debye]			8.79951

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1210.09068391	Eh
Final Single Point Energy	-1210.11965722
CPCM Dielectric	-0.04176515	Eh
Nuclear Repulsion	2560.79317598	Eh
Dispersion correction	-0.028973306	Eh

Report data

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