Phenothrin_RR_CONF213_gas

Title:	Phenothrin_RR_CONF213_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/410816
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_CONF213_gas
O	0.276870	-2.628575	0.737932
O	-0.300765	-2.068303	-1.348463
O	3.196129	1.488629	1.345194
C	-2.317290	-0.256240	0.292296
C	-3.026486	-1.381034	-0.404126
C	-1.823249	-1.683064	0.458547
C	-2.939166	0.376817	1.513690
C	-1.540305	0.730366	-0.545301
C	-4.361382	-1.856955	0.003592
C	-0.567661	-2.133073	-0.178701
C	-5.397849	-2.117834	-0.796630
C	-6.701166	-2.600147	-0.231761
C	-5.390049	-1.965194	-2.287367
C	1.576103	-2.978456	0.278695
C	2.402310	-1.770012	-0.066154
C	2.411555	-0.668042	0.783087
C	3.169559	-1.745163	-1.221294
C	3.186704	0.435035	0.472943
C	3.955701	-0.640450	-1.516375
C	3.969672	0.457531	-0.673980
C	2.682508	2.685812	0.948397
C	1.844586	2.834565	-0.150586
C	3.014434	3.787508	1.729104
C	1.347307	4.093167	-0.460072
C	2.506899	5.034396	1.407893
C	1.672966	5.197641	0.310069
H	-2.811779	-1.437659	-1.465455
H	-2.012087	-2.119593	1.433455
H	-2.176769	0.878922	2.111432
H	-3.440215	-0.342529	2.159890
H	-3.678110	1.124653	1.220793
H	-2.197954	1.544964	-0.854627
H	-1.118331	0.285074	-1.443366
H	-0.723305	1.170845	0.030395
H	-4.507248	-2.010975	1.068906
H	-6.674007	-2.683857	0.854052
H	-6.965140	-3.580432	-0.636853
H	-7.518781	-1.924590	-0.495724
H	-5.669229	-2.903995	-2.771759
H	-4.428942	-1.658603	-2.692941
H	-6.130067	-1.224061	-2.600267
H	1.520203	-3.658162	-0.574601
H	2.024793	-3.521585	1.111734
H	1.814902	-0.656119	1.686958
H	3.145580	-2.587266	-1.901078
H	4.553811	-0.629883	-2.417758
H	4.575492	1.324912	-0.902352
H	1.575579	1.985351	-0.764649
H	3.666929	3.657359	2.582447
H	0.694480	4.202212	-1.316223
H	2.770745	5.886626	2.020221
H	1.282093	6.174300	0.060082

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	1.421732
O1	C10	1.341257
O2	C10	1.201571
O3	C21	1.361801
O3	C18	1.367834
C4	C7	1.509733
C4	C5	1.501041
C4	C8	1.509525
C4	C6	1.519060
C5	H27	1.084308
C5	C9	1.474680
C5	C6	1.511028
C6	H28	1.084741
C6	C10	1.478206
C7	H29	1.091171
C7	H31	1.091369
C7	H30	1.089074
C8	H34	1.092216
C8	H32	1.091675
C8	H33	1.087597
C9	H35	1.086229
C9	C11	1.335169
C11	C12	1.500113
C11	C13	1.498552
C12	H36	1.089374
C12	H38	1.092954
C12	H37	1.093042
C13	H40	1.087297
C13	H39	1.092668
C13	H41	1.093074
C14	C15	1.503953
C14	H43	1.090993
C14	H42	1.092355
C15	C16	1.391271
C15	C17	1.386952
C16	C18	1.383410
C16	H44	1.083107
C17	C19	1.387618
C17	H45	1.082506
C18	C20	1.388876
C19	C20	1.383975
C19	H46	1.081822
C20	H47	1.082368
C21	C23	1.390472
C21	C22	1.389966
C22	H48	1.081944
C22	C24	1.388217
C23	H49	1.082073
C23	C25	1.384015
C24	H50	1.082159
C24	C26	1.385292
C25	H51	1.082061
C25	C26	1.388276
C26	H52	1.081267

Total SCF energy

	Value	Units
Total Energy	-1117.84766991	Eh
Nuclear Repulsion	2250.25956785	Eh
Electronic Energy	-3368.10723776	Eh
One Electron Energy	-5989.21760511	Eh
Two Electron Energy	2621.11036735	Eh
Potential Energy	-2230.70680869	Eh
Kinetic Energy	1112.85913878	Eh
Virial Ratio	2.00448263
Dispersion correction	-0.025018550	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.36376	31.04981	-0.31395
y	-2.02889	2.02894	0.00005
z	-4.43211	4.50721	0.07510
μ [Debye]			0.82052

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.84766991	Eh
Final Single Point Energy	-1117.87268846
Nuclear Repulsion	2250.25956785	Eh
Dispersion correction	-0.025018550	Eh

Report data

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