Phenothrin_RR_CONF78_gas

Title:	Phenothrin_RR_CONF78_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/410700
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_CONF78_gas
O	0.436787	-2.734209	-1.129324
O	0.013992	-2.711863	1.066262
O	2.129267	2.007939	-0.984678
C	-2.964295	-3.056474	0.130597
C	-2.699320	-1.622176	0.433549
C	-1.764887	-2.370259	-0.500470
C	-4.076296	-3.410691	-0.827914
C	-2.776119	-4.081147	1.222487
C	-3.549459	-0.522261	-0.089837
C	-0.377853	-2.626020	-0.066891
C	-3.108246	0.693444	-0.417769
C	-4.040069	1.752364	-0.923756
C	-1.672767	1.106071	-0.311121
C	1.825504	-2.846250	-0.854614
C	2.417761	-1.557858	-0.351710
C	1.995691	-0.340049	-0.874162
C	3.403949	-1.574123	0.623638
C	2.557897	0.840181	-0.419701
C	3.976550	-0.387399	1.058104
C	3.559645	0.827698	0.542728
C	1.644753	3.006108	-0.195514
C	1.641770	4.281623	-0.746896
C	1.130186	2.792474	1.077982
C	1.121034	5.341326	-0.023774
C	0.618690	3.866599	1.792126
C	0.610125	5.142832	1.251468
H	-2.268155	-1.448059	1.416734
H	-1.869983	-2.143911	-1.555241
H	-4.193399	-2.676834	-1.625254
H	-5.029996	-3.483749	-0.301010
H	-3.884002	-4.378304	-1.294137
H	-2.518210	-5.055503	0.802799
H	-3.709191	-4.198965	1.776668
H	-2.000031	-3.805550	1.931474
H	-4.611942	-0.728052	-0.184226
H	-5.067667	1.397458	-0.993916
H	-3.734769	2.100027	-1.913878
H	-4.029086	2.628971	-0.271700
H	-1.265893	1.366414	-1.291877
H	-1.035275	0.337266	0.120995
H	-1.572032	2.003235	0.303578
H	2.274345	-3.121996	-1.810272
H	2.021701	-3.654967	-0.146679
H	1.222663	-0.295784	-1.631332
H	3.719651	-2.515077	1.056167
H	4.748545	-0.407567	1.815752
H	4.000312	1.754239	0.887218
H	2.043763	4.431485	-1.740483
H	1.115467	1.801394	1.511650
H	1.121287	6.331415	-0.460341
H	0.218853	3.694938	2.782994
H	0.208579	5.973425	1.815681

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	1.420054
O1	C10	1.343171
O2	C10	1.202060
O3	C18	1.366229
O3	C21	1.361571
C4	C5	1.489699
C4	C8	1.509168
C4	C6	1.519117
C4	C7	1.510218
C5	H27	1.087600
C5	C9	1.485423
C5	C6	1.518283
C6	C10	1.475557
C6	H28	1.083891
C7	H31	1.091153
C7	H29	1.089959
C7	H30	1.092021
C8	H32	1.091799
C8	H33	1.091614
C8	H34	1.086706
C9	H35	1.086338
C9	C11	1.334221
C11	C13	1.497409
C11	C12	1.498542
C12	H38	1.092583
C12	H37	1.092895
C12	H36	1.089421
C13	H39	1.093255
C13	H41	1.092202
C13	H40	1.088201
C14	H43	1.092560
C14	C15	1.504538
C14	H42	1.091227
C15	C16	1.390740
C15	C17	1.387132
C16	C18	1.384035
C16	H44	1.082976
C17	H45	1.082656
C17	C19	1.387424
C18	C20	1.389217
C19	H46	1.081857
C19	C20	1.384154
C20	H47	1.082284
C21	C22	1.389593
C21	C23	1.390040
C22	C24	1.384573
C22	H48	1.082253
C23	C25	1.387579
C23	H49	1.081908
C24	H50	1.082066
C24	C26	1.388045
C25	C26	1.386057
C25	H51	1.082200
C26	H52	1.081416

Total SCF energy

	Value	Units
Total Energy	-1117.84658211	Eh
Nuclear Repulsion	2309.03941454	Eh
Electronic Energy	-3426.88599664	Eh
One Electron Energy	-6106.87469959	Eh
Two Electron Energy	2679.98870295	Eh
Potential Energy	-2230.71027923	Eh
Kinetic Energy	1112.86369713	Eh
Virial Ratio	2.00447753
Dispersion correction	-0.027333312	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.31113	23.17964	-0.13149
y	-4.17046	4.26175	0.09129
z	0.74225	-0.94107	-0.19882
μ [Debye]			0.64880

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.84658211	Eh
Final Single Point Energy	-1117.87391542
Nuclear Repulsion	2309.03941454	Eh
Dispersion correction	-0.027333312	Eh

Report data

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