Phenothrin_RS_CONF121_gas

Title:	Phenothrin_RS_CONF121_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/417164
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_CONF121_gas
O	-1.962703	2.018481	0.671802
O	-2.919358	1.086344	-1.122500
O	3.265192	1.189718	0.698168
C	-4.647552	-0.526881	0.885743
C	-3.377856	-1.296604	0.762890
C	-3.335018	0.203336	1.069415
C	-5.444559	-0.713905	2.156500
C	-5.518906	-0.281955	-0.321520
C	-2.893844	-1.836622	-0.531689
C	-2.755286	1.119673	0.067624
C	-1.612065	-2.023972	-0.844233
C	-1.201576	-2.572220	-2.175836
C	-0.479705	-1.667120	0.067651
C	-1.190606	2.873400	-0.169754
C	0.046336	2.173015	-0.658467
C	1.102027	1.962313	0.221628
C	0.136528	1.695162	-1.959771
C	2.244494	1.300163	-0.199265
C	1.283835	1.034148	-2.374166
C	2.344082	0.833010	-1.505023
C	4.007420	0.046727	0.758413
C	3.435941	-1.216571	0.663635
C	5.370010	0.186553	0.980652
C	4.241242	-2.337823	0.788223
C	6.161593	-0.943822	1.112115
C	5.604323	-2.209959	1.012001
H	-3.118823	-1.902083	1.628117
H	-3.081995	0.462080	2.091132
H	-4.802856	-0.897641	3.019389
H	-6.122655	-1.564151	2.063534
H	-6.046585	0.170028	2.373892
H	-4.958703	-0.156389	-1.242630
H	-6.120575	0.617039	-0.177491
H	-6.207745	-1.119091	-0.451043
H	-3.647817	-2.097116	-1.267136
H	-0.612633	-3.486097	-2.064798
H	-0.570484	-1.854071	-2.705708
H	-2.058785	-2.797845	-2.808576
H	-0.805387	-1.306035	1.040932
H	0.134497	-0.884577	-0.386520
H	0.172752	-2.529865	0.229255
H	-0.926333	3.722040	0.461287
H	-1.787428	3.243732	-1.004611
H	1.046904	2.319617	1.243104
H	-0.691345	1.830696	-2.641904
H	1.357341	0.672032	-3.391201
H	3.238380	0.324484	-1.841401
H	2.371471	-1.326863	0.502126
H	5.798819	1.177207	1.055367
H	3.793433	-3.320294	0.716306
H	7.223358	-0.830870	1.287145
H	6.225620	-3.089489	1.111598

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	1.342041
O1	C14	1.426617
O2	C10	1.201843
O3	C21	1.364170
O3	C18	1.363601
C4	C8	1.508884
C4	C5	1.489864
C4	C7	1.511629
C4	C6	1.513175
C5	H27	1.087346
C5	C9	1.483854
C5	C6	1.531539
C6	C10	1.476261
C6	H28	1.083916
C7	H29	1.090926
C7	H30	1.091501
C7	H31	1.091344
C8	H33	1.091302
C8	H32	1.085375
C8	H34	1.091821
C9	H35	1.084995
C9	C11	1.332569
C11	C12	1.497412
C11	C13	1.497035
C12	H36	1.092865
C12	H38	1.089070
C12	H37	1.093060
C13	H41	1.093684
C13	H40	1.093567
C13	H39	1.087992
C14	H43	1.091022
C14	H42	1.090066
C14	C15	1.503132
C15	C17	1.389198
C15	C16	1.390484
C16	C18	1.385938
C16	H44	1.083567
C17	C19	1.387435
C17	H45	1.081226
C18	C20	1.390379
C19	H46	1.082077
C19	C20	1.385637
C20	H47	1.082367
C21	C23	1.387657
C21	C22	1.389782
C22	H48	1.082287
C22	C24	1.386087
C23	H49	1.082060
C23	C25	1.386230
C24	H50	1.082106
C24	C26	1.387233
C25	H51	1.082007
C25	C26	1.386966
C26	H52	1.081435

Total SCF energy

	Value	Units
Total Energy	-1117.84391493	Eh
Nuclear Repulsion	2310.81309952	Eh
Electronic Energy	-3428.65701445	Eh
One Electron Energy	-6110.44965330	Eh
Two Electron Energy	2681.79263885	Eh
Potential Energy	-2230.71017667	Eh
Kinetic Energy	1112.86626174	Eh
Virial Ratio	2.00447282
Dispersion correction	-0.028478340	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.69818	18.89549	0.19731
y	-13.90153	13.59521	-0.30632
z	-1.11719	1.35967	0.24248
μ [Debye]			1.11248

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.84391493	Eh
Final Single Point Energy	-1117.87239327
Nuclear Repulsion	2310.81309952	Eh
Dispersion correction	-0.028478340	Eh

Report data

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