Cyphenothrin_RS_CONF41_water

Title:	Cyphenothrin_RS_CONF41_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/420116
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C24H25NO4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

54
Cyphenothrin_RS_CONF41_water
O	-2.885987	3.190297	-0.969194
O	-1.787653	-1.925005	0.256540
O	-2.628766	-0.219018	1.430586
O	2.949394	-0.364341	-0.999073
N	-0.125806	-4.676064	1.005829
C	-3.690143	0.857857	-1.184667
C	-4.773976	-0.098759	-0.835062
C	-3.330515	-0.582325	-0.833287
C	-3.289483	1.996135	-0.300029
C	-1.910314	2.477023	-0.203533
C	-5.560385	0.028353	0.445606
C	-5.604890	-0.631918	-1.978364
C	-2.588413	-0.850576	0.402868
C	-1.460560	3.160443	1.058823
C	-0.807137	1.832481	-0.996796
C	-0.884484	-2.196369	1.326614
C	0.295101	-1.255207	1.294937
C	-0.463799	-3.584083	1.131279
C	1.149068	-1.261910	0.198573
C	0.484782	-0.350319	2.329142
C	2.186067	-0.344042	0.134809
C	1.527821	0.561731	2.251595
C	2.377352	0.579590	1.157067
C	4.266833	0.027076	-0.946897
C	5.138319	-0.476419	0.010437
C	4.712777	0.899929	-1.927210
C	6.469401	-0.087405	-0.017483
C	6.050573	1.269861	-1.951104
C	6.931460	0.785354	-0.994518
H	-3.573108	1.069388	-2.242603
H	-3.049114	-1.214113	-1.666741
H	-3.935952	2.181391	0.555569
H	-5.000566	0.433797	1.283494
H	-6.418422	0.681692	0.278722
H	-5.945556	-0.946851	0.747248
H	-5.024394	-0.720569	-2.897084
H	-6.445543	0.034843	-2.177810
H	-6.009823	-1.616869	-1.740306
H	-0.954793	2.446484	1.710656
H	-2.297512	3.586417	1.612655
H	-0.752474	3.961508	0.838235
H	-1.163926	1.348125	-1.904606
H	-0.299064	1.080961	-0.391202
H	-0.060654	2.576422	-1.281627
H	-1.387198	-2.143592	2.296799
H	1.011382	-1.966698	-0.613734
H	-0.178842	-0.350323	3.183681
H	1.674607	1.279740	3.047049
H	3.172536	1.311842	1.105689
H	4.789356	-1.165589	0.769444
H	4.021494	1.280481	-2.668372
H	7.149641	-0.476399	0.728822
H	6.400029	1.947576	-2.718885
H	7.971527	1.081975	-1.011673

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	C10	1.430711
O1	C9	1.427100
O2	C13	1.347971
O2	C16	1.426328
O3	C13	1.206938
O4	C24	1.375345
O4	C21	1.367029
N5	C18	1.149956
C6	H30	1.085206
C6	C9	1.496259
C6	C7	1.487290
C6	C8	1.525426
C7	C8	1.522307
C7	C12	1.510568
C7	C11	1.508213
C8	H31	1.083046
C8	C13	1.466545
C9	C10	1.463787
C9	H32	1.088251
C10	C14	1.504289
C10	C15	1.503895
C11	H35	1.091040
C11	H34	1.091297
C11	H33	1.086204
C12	H37	1.091351
C12	H36	1.090358
C12	H38	1.091224
C14	H41	1.091673
C14	H40	1.090263
C14	H39	1.091066
C15	H42	1.089045
C15	H44	1.091702
C15	H43	1.090717
C16	H45	1.093968
C16	C17	1.509374
C16	C18	1.463175
C17	C20	1.387221
C17	C19	1.389719
C19	C21	1.386331
C19	H46	1.084217
C20	H47	1.081958
C20	C22	1.387724
C21	C23	1.390934
C22	H48	1.081587
C22	C23	1.385645
C23	H49	1.082197
C24	C26	1.386273
C24	C25	1.389058
C25	C27	1.387044
C25	H50	1.082969
C26	C28	1.388207
C26	H51	1.082596
C27	H52	1.082134
C27	C29	1.389174
C28	C29	1.387720
C28	H53	1.082084
C29	H54	1.081674

Solvation input


CPCM Dielectric	-0.04047850Eh
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	-1285.31835143	Eh
Nuclear Repulsion	2732.00256601	Eh
Electronic Energy	-4017.32091744	Eh
One Electron Energy	-7178.02230923	Eh
Two Electron Energy	3160.70139179	Eh
Potential Energy	-2564.98052962	Eh
Kinetic Energy	1279.66217818	Eh
Virial Ratio	2.00442005
Dispersion correction	-0.030826464	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.29976	15.55828	0.25852
y	15.05480	-14.08488	0.96993
z	-3.03682	3.45856	0.42175
μ [Debye]			2.76748

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1285.31835143	Eh
Final Single Point Energy	-1285.34917789
CPCM Dielectric	-0.0404785	Eh
Nuclear Repulsion	2732.00256601	Eh
Dispersion correction	-0.030826464	Eh

Report data

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