Phenothrin_RR_CONF132_gas

Title:	Phenothrin_RR_CONF132_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/410849
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_CONF132_gas
O	0.313629	-2.747520	0.344440
O	-0.383322	-0.859361	1.319852
O	3.175845	2.243608	-0.166946
C	-3.242334	-2.085494	0.950713
C	-2.943259	-1.184878	-0.196517
C	-1.946499	-2.271295	0.184035
C	-4.252689	-3.193003	0.765824
C	-3.240968	-1.511659	2.346553
C	-3.657725	-1.256617	-1.495032
C	-0.625888	-1.860546	0.696093
C	-3.157511	-0.840745	-2.659989
C	-3.952442	-0.928890	-3.927253
C	-1.783480	-0.260823	-2.806014
C	1.670516	-2.372715	0.578308
C	2.083075	-1.248911	-0.330933
C	2.472018	-0.029714	0.200840
C	2.027516	-1.413280	-1.711897
C	2.777933	1.030772	-0.642104
C	2.354165	-0.357322	-2.546041
C	2.719484	0.872046	-2.018081
C	2.520184	2.845443	0.867217
C	1.195636	2.582459	1.196425
C	3.241985	3.799514	1.573935
C	0.608028	3.275875	2.244280
C	2.636034	4.491100	2.609349
C	1.317484	4.231385	2.954633
H	-2.614152	-0.191068	0.096322
H	-1.920791	-3.133938	-0.471318
H	-4.075945	-3.993195	1.486277
H	-4.215357	-3.634212	-0.230058
H	-5.266919	-2.821799	0.927316
H	-2.989544	-2.276701	3.083454
H	-4.238223	-1.138214	2.587324
H	-2.539058	-0.690617	2.465220
H	-4.666721	-1.658245	-1.481692
H	-4.938926	-1.361104	-3.764130
H	-3.435832	-1.540314	-4.671327
H	-4.088158	0.057914	-4.376799
H	-1.834526	0.759603	-3.195647
H	-1.195296	-0.836271	-3.526200
H	-1.221978	-0.232328	-1.874376
H	2.243130	-3.276682	0.370098
H	1.827440	-2.105723	1.625395
H	2.501007	0.101574	1.275179
H	1.720602	-2.361864	-2.134469
H	2.312574	-0.483659	-3.619851
H	2.959428	1.706899	-2.663053
H	0.620035	1.838747	0.662265
H	4.271416	3.995058	1.303510
H	-0.420314	3.058873	2.501315
H	3.203911	5.234389	3.153326
H	0.849297	4.767734	3.768720

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	1.426995
O1	C10	1.339057
O2	C10	1.204278
O3	C18	1.362013
O3	C21	1.364401
C4	C8	1.509191
C4	C7	1.510489
C4	C6	1.517071
C4	C5	1.488856
C5	C9	1.483829
C5	H27	1.087071
C5	C6	1.522712
C6	C10	1.474765
C6	H28	1.083652
C7	H31	1.092032
C7	H29	1.091145
C7	H30	1.089881
C8	H32	1.091571
C8	H33	1.091764
C8	H34	1.086678
C9	C11	1.334274
C9	H35	1.086074
C11	C12	1.498547
C11	C13	1.498531
C12	H38	1.092837
C12	H37	1.092873
C12	H36	1.089297
C13	H41	1.088139
C13	H39	1.093476
C13	H40	1.093512
C14	H43	1.091925
C14	H42	1.090135
C14	C15	1.503283
C15	C16	1.385821
C15	C17	1.391821
C16	C18	1.388801
C16	H44	1.082719
C17	H45	1.082855
C17	C19	1.384754
C18	C20	1.386334
C19	H46	1.082016
C19	C20	1.386919
C20	H47	1.081916
C21	C23	1.389496
C21	C22	1.389952
C22	H48	1.081550
C22	C24	1.387123
C23	C25	1.384756
C23	H49	1.082172
C24	C26	1.385976
C24	H50	1.081963
C25	C26	1.387533
C25	H51	1.082069
C26	H52	1.081484

Total SCF energy

	Value	Units
Total Energy	-1117.84645425	Eh
Nuclear Repulsion	2294.16389765	Eh
Electronic Energy	-3412.01035190	Eh
One Electron Energy	-6077.20367106	Eh
Two Electron Energy	2665.19331916	Eh
Potential Energy	-2230.70851246	Eh
Kinetic Energy	1112.86205821	Eh
Virial Ratio	2.00447890
Dispersion correction	-0.026182331	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.99777	25.55076	-0.44701
y	-9.30184	8.66866	-0.63318
z	-6.48967	6.08689	-0.40278
μ [Debye]			2.22022

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.84645425	Eh
Final Single Point Energy	-1117.87263658
Nuclear Repulsion	2294.16389765	Eh
Dispersion correction	-0.026182331	Eh

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