Phenothrin_RS_CONF67_gas

Title:	Phenothrin_RS_CONF67_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/410255
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_RS_CONF67_gas
O	-1.971829	1.012634	1.378628
O	-0.889795	-0.547045	2.563351
O	3.214093	1.032198	-0.119139
C	-3.697056	-1.100219	0.117391
C	-2.384406	-1.402637	-0.544373
C	-2.473201	-1.269195	0.982064
C	-4.675472	-2.251037	0.207034
C	-4.397843	0.220588	-0.093820
C	-1.644630	-0.427261	-1.363495
C	-1.698506	-0.248297	1.724949
C	-0.841592	-0.701327	-2.396777
C	-0.144908	0.409330	-3.126156
C	-0.536346	-2.071142	-2.922456
C	-1.145007	2.059754	1.896273
C	-0.038256	2.361442	0.926806
C	1.097377	1.559735	0.904153
C	-0.165909	3.401458	0.013312
C	2.078571	1.778683	-0.053298
C	0.836482	3.635853	-0.916059
C	1.954787	2.820759	-0.963207
C	3.176720	-0.314139	0.109182
C	4.298583	-0.877618	0.700383
C	2.104488	-1.112839	-0.269887
C	4.347646	-2.246560	0.910738
C	2.164336	-2.478788	-0.041552
C	3.280538	-3.054167	0.546437
H	-2.267205	-2.433786	-0.857961
H	-2.407550	-2.217803	1.502542
H	-5.360253	-2.116064	1.046460
H	-4.170812	-3.208511	0.345101
H	-5.272956	-2.321256	-0.703642
H	-5.073695	0.130463	-0.946073
H	-3.732666	1.053582	-0.291518
H	-5.000439	0.478548	0.778331
H	-1.754252	0.617312	-1.099601
H	-0.449772	0.445031	-4.175484
H	0.938388	0.260756	-3.122173
H	-0.345158	1.381969	-2.678716
H	-1.041764	-2.873368	-2.389411
H	0.538205	-2.266955	-2.874227
H	-0.817132	-2.149988	-3.975640
H	-0.756809	1.794164	2.879740
H	-1.803831	2.920728	2.007803
H	1.205075	0.759694	1.625879
H	-1.047905	4.029909	0.028474
H	0.740656	4.451142	-1.620913
H	2.733822	2.986459	-1.695620
H	5.124852	-0.241740	0.989940
H	1.218857	-0.684901	-0.722672
H	5.224679	-2.680512	1.372528
H	1.321026	-3.094122	-0.326648
H	3.317247	-4.120653	0.721840

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	1.335886
O1	C14	1.431101
O2	C10	1.202573
O3	C18	1.360509
O3	C21	1.366071
C4	C5	1.500813
C4	C6	1.507990
C4	C7	1.513181
C4	C8	1.510048
C5	C6	1.534829
C5	H27	1.084132
C5	C9	1.472952
C6	H28	1.084004
C6	C10	1.481305
C7	H29	1.091686
C7	H30	1.091101
C7	H31	1.091443
C8	H34	1.091015
C8	H33	1.084170
C8	H32	1.091436
C9	H35	1.082954
C9	C11	1.337032
C11	C13	1.498635
C11	C12	1.500307
C12	H36	1.093300
C12	H37	1.093444
C12	H38	1.089187
C13	H41	1.092819
C13	H39	1.087727
C13	H40	1.093311
C14	H42	1.090157
C14	H43	1.089846
C14	C15	1.501925
C15	C16	1.390291
C15	C17	1.390108
C16	C18	1.388306
C16	H44	1.082845
C17	C19	1.386888
C17	H45	1.083096
C18	C20	1.388949
C19	C20	1.384633
C19	H46	1.081988
C20	H47	1.082026
C21	C23	1.389711
C21	C22	1.387661
C22	C24	1.385878
C22	H48	1.082083
C23	C25	1.386195
C23	H49	1.082815
C24	C26	1.386962
C24	H50	1.082013
C25	C26	1.386614
C25	H51	1.082168
C26	H52	1.081437

Total SCF energy

	Value	Units
Total Energy	-1117.84151358	Eh
Nuclear Repulsion	2402.07729327	Eh
Electronic Energy	-3519.91880685	Eh
One Electron Energy	-6292.75977320	Eh
Two Electron Energy	2772.84096635	Eh
Potential Energy	-2230.69649833	Eh
Kinetic Energy	1112.85498475	Eh
Virial Ratio	2.00448084
Dispersion correction	-0.031059874	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.07855	17.36991	-0.70864
y	-8.45133	8.57231	0.12098
z	-13.45741	12.75511	-0.70230
μ [Debye]			2.55452

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.84151358	Eh
Final Single Point Energy	-1117.87257345
Nuclear Repulsion	2402.07729327	Eh
Dispersion correction	-0.031059874	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License