Phenothrin_RR_CONF128_gas

Title:	Phenothrin_RR_CONF128_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/461512
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_CONF128_gas
O	0.245925	-2.315864	-1.033000
O	-0.532427	-0.224541	-1.212581
O	3.805605	1.879509	0.192639
C	-2.309880	-1.095831	1.210641
C	-3.109269	-1.155902	-0.055911
C	-1.768711	-1.859759	0.016592
C	-2.723294	-1.931533	2.399262
C	-1.713127	0.230893	1.613436
C	-4.342285	-1.951008	-0.190620
C	-0.645924	-1.349005	-0.797920
C	-5.471911	-1.582456	-0.799458
C	-6.647410	-2.512108	-0.857959
C	-5.693870	-0.259949	-1.468052
C	1.429440	-1.960642	-1.752319
C	2.463209	-1.369277	-0.836079
C	2.635594	0.006421	-0.760713
C	3.241269	-2.204337	-0.039466
C	3.574156	0.537907	0.115272
C	4.183308	-1.666439	0.821120
C	4.350048	-0.292691	0.908896
C	2.761578	2.751741	0.292281
C	2.950753	4.015578	-0.250673
C	1.576022	2.437967	0.945541
C	1.951032	4.967618	-0.135305
C	0.581931	3.399118	1.045624
C	0.760338	4.665081	0.509078
H	-3.074131	-0.238452	-0.632706
H	-1.794377	-2.939361	0.115326
H	-3.084996	-2.920939	2.123303
H	-3.518906	-1.434785	2.957279
H	-1.878575	-2.071245	3.075699
H	-0.813176	0.084054	2.215309
H	-2.430896	0.780575	2.225537
H	-1.450579	0.854408	0.762346
H	-4.318097	-2.943852	0.248795
H	-6.446839	-3.460623	-0.361041
H	-6.926843	-2.728509	-1.892259
H	-7.526114	-2.065601	-0.385623
H	-5.941571	-0.399190	-2.522824
H	-4.838165	0.408097	-1.417221
H	-6.542956	0.258729	-1.016961
H	1.194417	-1.282483	-2.573831
H	1.787485	-2.898300	-2.177101
H	2.028603	0.660802	-1.373370
H	3.111830	-3.278040	-0.096720
H	4.790455	-2.318074	1.435415
H	5.079248	0.139116	1.581577
H	3.880153	4.244256	-0.755488
H	1.421249	1.455261	1.370878
H	2.104021	5.951098	-0.559745
H	-0.340730	3.149965	1.553428
H	-0.020739	5.408453	0.591917

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	1.429794
O1	C10	1.336216
O2	C10	1.203846
O3	C18	1.363617
O3	C21	1.364078
C4	C5	1.498928
C4	C8	1.509488
C4	C6	1.517301
C4	C7	1.510672
C5	H27	1.084270
C5	C6	1.515839
C5	C9	1.473319
C6	C10	1.478158
C6	H28	1.084411
C7	H31	1.091163
C7	H29	1.088993
C7	H30	1.091394
C8	H34	1.087224
C8	H32	1.092577
C8	H33	1.091792
C9	C11	1.335129
C9	H35	1.086006
C11	C12	1.499824
C11	C13	1.498435
C12	H36	1.089420
C12	H38	1.092973
C12	H37	1.093018
C13	H40	1.086784
C13	H41	1.092455
C13	H39	1.092377
C14	H43	1.089880
C14	H42	1.090879
C14	C15	1.502627
C15	C16	1.388503
C15	C17	1.391867
C16	C18	1.389506
C16	H44	1.082590
C17	H45	1.082992
C17	C19	1.384695
C18	C20	1.386269
C19	C20	1.386611
C19	H46	1.081949
C20	H47	1.081984
C21	C23	1.389513
C21	C22	1.388478
C22	H48	1.082089
C22	C24	1.385327
C23	H49	1.081932
C23	C25	1.386378
C24	H50	1.082030
C24	C26	1.387267
C25	H51	1.082241
C25	C26	1.386497
C26	H52	1.081455

Total SCF energy

	Value	Units
Total Energy	-1117.84835529	Eh
Nuclear Repulsion	2256.11679832	Eh
Electronic Energy	-3373.96515361	Eh
One Electron Energy	-6001.02846383	Eh
Two Electron Energy	2627.06331023	Eh
Potential Energy	-2230.70861905	Eh
Kinetic Energy	1112.86026376	Eh
Virial Ratio	2.00448223
Dispersion correction	-0.024993914	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-33.08013	32.55957	-0.52055
y	-7.38055	6.75958	-0.62097
z	4.53923	-4.31308	0.22616
μ [Debye]			2.13832

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.84835529	Eh
Final Single Point Energy	-1117.87334921
Nuclear Repulsion	2256.11679832	Eh
Dispersion correction	-0.024993914	Eh

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