Phenothrin_RR_CONF757_gas

Title:	Phenothrin_RR_CONF757_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/410703
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C23H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

52
Phenothrin_RR_CONF757_gas
O	-0.070707	-1.299098	-1.381340
O	-0.197221	-2.970199	0.101110
O	2.612507	2.740991	0.829268
C	-3.259117	-2.828858	-0.536053
C	-2.976897	-2.059895	0.716991
C	-2.170788	-1.769161	-0.524982
C	-4.493947	-2.481090	-1.331512
C	-2.913000	-4.296473	-0.586808
C	-3.896625	-1.021180	1.248635
C	-0.731102	-2.104369	-0.541638
C	-4.991449	-1.271549	1.967265
C	-5.850779	-0.164326	2.496832
C	-5.444953	-2.656948	2.311668
C	1.350664	-1.424182	-1.426501
C	2.001777	-0.698810	-0.282264
C	2.023080	0.691253	-0.282578
C	2.556269	-1.393393	0.785872
C	2.607301	1.376869	0.772619
C	3.134430	-0.699633	1.837821
C	3.168385	0.685512	1.836297
C	2.948067	3.458704	-0.280823
C	3.970153	3.066082	-1.136996
C	2.258439	4.641435	-0.507304
C	4.291115	3.864458	-2.223598
C	2.595953	5.433818	-1.593485
C	3.607498	5.048058	-2.460141
H	-2.423755	-2.619505	1.467517
H	-2.419662	-0.856023	-1.055159
H	-4.716629	-1.415175	-1.313436
H	-5.365689	-3.001445	-0.929375
H	-4.377208	-2.784427	-2.373413
H	-2.687482	-4.610435	-1.607812
H	-3.769020	-4.883894	-0.247736
H	-2.062192	-4.553307	0.038445
H	-3.633173	0.013902	1.050668
H	-5.473443	0.817728	2.214553
H	-5.909752	-0.199728	3.587470
H	-6.875416	-0.251143	2.126658
H	-6.471600	-2.823629	1.976173
H	-5.445798	-2.805868	3.394465
H	-4.818546	-3.429328	1.869390
H	1.636885	-0.974500	-2.377416
H	1.648409	-2.473791	-1.443872
H	1.583007	1.240062	-1.107261
H	2.520586	-2.474134	0.800447
H	3.565128	-1.241799	2.669080
H	3.620179	1.234270	2.652124
H	4.516269	2.149234	-0.955726
H	1.467140	4.934465	0.170057
H	5.089048	3.557775	-2.887051
H	2.056321	6.355823	-1.765477
H	3.864795	5.666624	-3.309098

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	C14	1.427579
O1	C10	1.337790
O2	C10	1.203252
O3	C18	1.365308
O3	C21	1.363823
C4	C7	1.509471
C4	C8	1.508730
C4	C5	1.497021
C4	C6	1.519059
C5	C9	1.485757
C5	C6	1.508918
C5	H27	1.087391
C6	H28	1.084826
C6	C10	1.478289
C7	H29	1.089077
C7	H30	1.091979
C7	H31	1.091421
C8	H34	1.086637
C8	H32	1.091732
C8	H33	1.092155
C9	C11	1.333324
C9	H35	1.086275
C11	C12	1.498276
C11	C13	1.497868
C12	H36	1.089263
C12	H37	1.092805
C12	H38	1.092908
C13	H41	1.088378
C13	H40	1.092990
C13	H39	1.092860
C14	H43	1.091161
C14	H42	1.090126
C14	C15	1.503127
C15	C17	1.389540
C15	C16	1.390226
C16	C18	1.387380
C16	H44	1.083955
C17	C19	1.386423
C17	H45	1.081428
C18	C20	1.387156
C19	C20	1.385562
C19	H46	1.081867
C20	H47	1.082048
C21	C22	1.389908
C21	C23	1.387708
C22	H48	1.082456
C22	C24	1.386046
C23	H49	1.082053
C23	C25	1.386209
C24	H50	1.082091
C24	C26	1.387153
C25	H51	1.082071
C25	C26	1.386768
C26	H52	1.081459

Total SCF energy

	Value	Units
Total Energy	-1117.84701455	Eh
Nuclear Repulsion	2182.66289118	Eh
Electronic Energy	-3300.50990573	Eh
One Electron Energy	-5854.17659442	Eh
Two Electron Energy	2553.66668869	Eh
Potential Energy	-2230.71290064	Eh
Kinetic Energy	1112.86588609	Eh
Virial Ratio	2.00447595
Dispersion correction	-0.023721744	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-32.67379	32.29903	-0.37476
y	-14.55212	14.72385	0.17173
z	2.57413	-2.99907	-0.42494
μ [Debye]			1.50485

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.84701455	Eh
Final Single Point Energy	-1117.87073629
Nuclear Repulsion	2182.66289118	Eh
Dispersion correction	-0.023721744	Eh

Report data

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