Phenothrin_RR_CONF205_gas

Title:	Phenothrin_RR_CONF205_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/461545
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C23H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

52
Phenothrin_RR_CONF205_gas
O	0.034479	-1.895723	-1.756668
O	-0.759587	-0.046139	-0.779968
O	3.920726	1.797410	0.732922
C	-2.309136	-2.292226	0.832648
C	-3.240443	-1.512426	-0.051720
C	-1.984235	-2.099121	-0.638234
C	-2.698240	-3.689277	1.250562
C	-1.524315	-1.552434	1.888275
C	-4.557806	-2.044664	-0.466881
C	-0.873560	-1.212183	-1.046897
C	-5.748790	-1.568632	-0.098892
C	-7.018571	-2.191400	-0.596476
C	-5.939788	-0.400387	0.819702
C	1.237094	-1.206598	-2.082277
C	2.081715	-0.942540	-0.865902
C	2.593314	0.327004	-0.646408
C	2.357563	-1.965197	0.036047
C	3.367353	0.580068	0.478951
C	3.136057	-1.705310	1.151818
C	3.640242	-0.435327	1.383743
C	3.274583	2.949036	0.386573
C	4.061752	3.991007	-0.083055
C	1.903410	3.116347	0.542609
C	3.474753	5.207579	-0.393493
C	1.329370	4.335693	0.217327
C	2.106899	5.385196	-0.250040
H	-3.191130	-0.437740	0.091506
H	-2.094832	-2.988532	-1.250041
H	-1.814079	-4.267385	1.524731
H	-3.220993	-4.235242	0.466267
H	-3.358454	-3.656753	2.119105
H	-0.571356	-2.046642	2.087769
H	-2.089948	-1.536777	2.821603
H	-1.310750	-0.522511	1.612820
H	-4.543445	-2.903246	-1.132559
H	-7.636749	-2.541602	0.234057
H	-6.830300	-3.039144	-1.254160
H	-7.622276	-1.467177	-1.149168
H	-5.005035	0.025901	1.177161
H	-6.521907	-0.695597	1.696310
H	-6.505100	0.394088	0.326350
H	1.021323	-0.275065	-2.610219
H	1.754561	-1.872343	-2.774269
H	2.366576	1.122544	-1.345130
H	1.961794	-2.959392	-0.127345
H	3.350666	-2.498033	1.856345
H	4.242183	-0.224997	2.257802
H	5.127699	3.843358	-0.196219
H	1.283328	2.305487	0.902881
H	4.092551	6.018393	-0.756446
H	0.261239	4.461881	0.334426
H	1.650263	6.333349	-0.499511

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	1.423797
O1	C10	1.339976
O2	C10	1.201624
O3	C21	1.365174
O3	C18	1.361119
C4	C7	1.509240
C4	C6	1.518665
C4	C8	1.509167
C4	C5	1.502507
C5	H27	1.085309
C5	C6	1.505413
C5	C9	1.480230
C6	H28	1.085169
C6	C10	1.478940
C7	H31	1.091470
C7	H30	1.089251
C7	H29	1.091384
C8	H33	1.091461
C8	H34	1.087303
C8	H32	1.091865
C9	C11	1.334341
C9	H35	1.086507
C11	C13	1.498363
C11	C12	1.499258
C12	H36	1.092964
C12	H37	1.089341
C12	H38	1.092898
C13	H39	1.087778
C13	H40	1.092910
C13	H41	1.092778
C14	H42	1.092261
C14	H43	1.090799
C14	C15	1.504221
C15	C17	1.391198
C15	C16	1.386237
C16	H44	1.082823
C16	C18	1.389104
C17	C19	1.385113
C17	H45	1.082476
C18	C20	1.387135
C19	H46	1.082047
C19	C20	1.385947
C20	H47	1.081920
C21	C23	1.390128
C21	C22	1.387764
C22	H48	1.082058
C22	C24	1.385997
C23	C25	1.386411
C23	H49	1.082493
C24	C26	1.386777
C24	H50	1.082048
C25	H51	1.081915
C25	C26	1.387242
C26	H52	1.081548

Total SCF energy

	Value	Units
Total Energy	-1117.84724085	Eh
Nuclear Repulsion	2224.76855662	Eh
Electronic Energy	-3342.61579747	Eh
One Electron Energy	-5938.39057770	Eh
Two Electron Energy	2595.77478023	Eh
Potential Energy	-2230.70573746	Eh
Kinetic Energy	1112.85849662	Eh
Virial Ratio	2.00448282
Dispersion correction	-0.024478107	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-32.95654	32.44903	-0.50752
y	-12.59878	12.06479	-0.53400
z	6.07153	-6.10877	-0.03725
μ [Debye]			1.87493

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.84724085	Eh
Final Single Point Energy	-1117.87171895
Nuclear Repulsion	2224.76855662	Eh
Dispersion correction	-0.024478107	Eh

Report data

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