Phenothrin_RS_CONF191_gas

Title:	Phenothrin_RS_CONF191_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/410330
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_CONF191_gas
O	-1.341339	-1.776300	0.139365
O	-2.573875	-0.810343	1.735622
O	3.164484	1.044595	-0.728760
C	-4.854921	-0.662606	-0.346198
C	-3.985970	0.502204	-0.675295
C	-3.370409	-0.893216	-0.526380
C	-5.714734	-1.209670	-1.463441
C	-5.514545	-0.776549	1.006376
C	-3.688071	1.583804	0.295568
C	-2.433539	-1.138779	0.587934
C	-2.562725	2.298158	0.306591
C	-2.331135	3.377530	1.318454
C	-1.432608	2.071595	-0.648696
C	-0.267687	-1.958654	1.060526
C	0.574779	-0.718032	1.173528
C	1.498588	-0.430895	0.175905
C	0.423909	0.161652	2.240857
C	2.274016	0.718003	0.253388
C	1.196381	1.311015	2.305452
C	2.128045	1.594209	1.317906
C	4.085988	0.124855	-1.134183
C	4.641633	-0.809654	-0.268317
C	4.496796	0.185141	-2.459190
C	5.606829	-1.685179	-0.742079
C	5.468414	-0.691288	-2.915405
C	6.025460	-1.633369	-2.062935
H	-4.025175	0.826472	-1.712444
H	-3.077512	-1.372394	-1.453565
H	-5.926478	-2.269418	-1.311356
H	-5.236547	-1.103533	-2.438270
H	-6.669192	-0.681917	-1.506299
H	-4.913848	-0.379342	1.817993
H	-5.729391	-1.821520	1.236283
H	-6.467075	-0.242897	0.992073
H	-4.447988	1.801408	1.038964
H	-2.151964	4.342442	0.837383
H	-1.442569	3.154885	1.914720
H	-3.174097	3.490407	1.998976
H	-0.523861	1.798170	-0.106671
H	-1.201469	2.986659	-1.200317
H	-1.633521	1.285289	-1.373380
H	0.318087	-2.779141	0.645743
H	-0.640907	-2.267547	2.038119
H	1.616396	-1.105078	-0.664910
H	-0.308165	-0.046380	3.008487
H	1.077122	1.993198	3.136783
H	2.738555	2.486424	1.364666
H	4.331557	-0.853220	0.767647
H	4.055658	0.919347	-3.120556
H	6.039404	-2.409563	-0.064540
H	5.786257	-0.640327	-3.948458
H	6.780009	-2.318708	-2.423974

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	1.341845
O1	C14	1.426366
O2	C10	1.201978
O3	C18	1.365361
O3	C21	1.363620
C4	C8	1.509153
C4	C6	1.513084
C4	C7	1.512213
C4	C5	1.490021
C5	H27	1.087366
C5	C9	1.483637
C5	C6	1.532412
C6	H28	1.084007
C6	C10	1.476388
C7	H30	1.090972
C7	H31	1.091490
C7	H29	1.091344
C8	H34	1.091926
C8	H32	1.085050
C8	H33	1.091320
C9	C11	1.332977
C9	H35	1.085110
C11	C12	1.497513
C11	C13	1.497020
C12	H36	1.092972
C12	H37	1.093002
C12	H38	1.089237
C13	H41	1.088030
C13	H40	1.093185
C13	H39	1.092874
C14	H43	1.091053
C14	C15	1.503882
C14	H42	1.090126
C15	C16	1.389648
C15	C17	1.391329
C16	C18	1.388257
C16	H44	1.084145
C17	H45	1.080956
C17	C19	1.386334
C18	C20	1.386450
C19	C20	1.386883
C19	H46	1.081992
C20	H47	1.082107
C21	C23	1.388539
C21	C22	1.389882
C22	H48	1.082251
C22	C24	1.386578
C23	H49	1.082158
C23	C25	1.385749
C24	C26	1.386577
C24	H50	1.082087
C25	H51	1.082044
C25	C26	1.387271
C26	H52	1.081380

Total SCF energy

	Value	Units
Total Energy	-1117.84393617	Eh
Nuclear Repulsion	2289.59160458	Eh
Electronic Energy	-3407.43554075	Eh
One Electron Energy	-6068.11553656	Eh
Two Electron Energy	2660.67999581	Eh
Potential Energy	-2230.70705216	Eh
Kinetic Energy	1112.86311599	Eh
Virial Ratio	2.00447568
Dispersion correction	-0.027734247	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.61699	22.84807	0.23108
y	4.75216	-5.05599	-0.30383
z	-0.71435	0.38742	-0.32693
μ [Debye]			1.27747

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.84393617	Eh
Final Single Point Energy	-1117.87167042
Nuclear Repulsion	2289.59160458	Eh
Dispersion correction	-0.027734247	Eh

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