Phenothrin_RR_CONF126_gas

Title:	Phenothrin_RR_CONF126_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/461510
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_CONF126_gas
O	0.614161	-2.765041	0.063154
O	-0.182620	-1.131296	1.370768
O	3.266225	2.173200	0.124949
C	-2.942458	-2.413167	0.601190
C	-2.693940	-1.169546	-0.196249
C	-1.636891	-2.257891	-0.154894
C	-3.889854	-3.465702	0.074011
C	-2.975894	-2.300530	2.106282
C	-3.379842	-0.865513	-1.463600
C	-0.354733	-1.967550	0.521726
C	-3.766194	0.337368	-1.896448
C	-4.445555	0.491610	-3.224756
C	-3.571817	1.621426	-1.147627
C	1.941470	-2.540271	0.547337
C	2.601967	-1.414908	-0.197143
C	2.633149	-0.137658	0.346060
C	3.152739	-1.641568	-1.454830
C	3.192644	0.908312	-0.376528
C	3.727844	-0.596839	-2.158936
C	3.742730	0.684207	-1.629548
C	2.196158	2.720352	0.771643
C	2.476502	3.619414	1.791434
C	0.880482	2.450622	0.414017
C	1.436210	4.253573	2.451416
C	-0.149252	3.086046	1.090270
C	0.118703	3.988097	2.108693
H	-2.434540	-0.312080	0.414183
H	-1.543870	-2.875936	-1.040949
H	-3.810232	-3.614806	-1.001923
H	-4.923812	-3.194340	0.293572
H	-3.690136	-4.427205	0.549833
H	-2.338625	-1.506379	2.486258
H	-2.660556	-3.235938	2.573094
H	-3.996752	-2.097353	2.434901
H	-3.575915	-1.712049	-2.114693
H	-4.554312	-0.459797	-3.744049
H	-3.885289	1.166340	-3.877003
H	-5.441778	0.926428	-3.110182
H	-2.940724	2.307755	-1.718150
H	-3.116937	1.491951	-0.168060
H	-4.527825	2.129548	-1.000379
H	2.463946	-3.479506	0.367212
H	1.934908	-2.354906	1.622400
H	2.202237	0.042731	1.322432
H	3.133328	-2.636279	-1.882497
H	4.160779	-0.775065	-3.134321
H	4.180064	1.508643	-2.177072
H	3.506452	3.818114	2.057207
H	0.653073	1.749642	-0.378152
H	1.660200	4.954392	3.244782
H	-1.172507	2.870730	0.811291
H	-0.691412	4.479185	2.630366

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	1.336052
O1	C14	1.430631
O2	C10	1.204083
O3	C18	1.362657
O3	C21	1.364783
C4	C8	1.509671
C4	C5	1.498087
C4	C7	1.511061
C4	C6	1.516667
C5	C9	1.472778
C5	C6	1.517748
C5	H27	1.084050
C6	C10	1.478527
C6	H28	1.084309
C7	H30	1.091290
C7	H29	1.089131
C7	H31	1.091230
C8	H34	1.091523
C8	H32	1.086816
C8	H33	1.091943
C9	C11	1.335495
C9	H35	1.085813
C11	C13	1.499106
C11	C12	1.499908
C12	H37	1.092971
C12	H38	1.093002
C12	H36	1.089343
C13	H41	1.092621
C13	H40	1.087764
C13	H39	1.093079
C14	H42	1.089765
C14	H43	1.090946
C14	C15	1.502314
C15	C16	1.388312
C15	C17	1.391582
C16	H44	1.082371
C16	C18	1.388964
C17	C19	1.384908
C17	H45	1.082925
C18	C20	1.386678
C19	C20	1.386201
C19	H46	1.081930
C20	H47	1.082007
C21	C23	1.389840
C21	C22	1.388121
C22	H48	1.082088
C22	C24	1.385619
C23	C25	1.386158
C23	H49	1.081952
C24	H50	1.082011
C24	C26	1.386997
C25	C26	1.386608
C25	H51	1.082239
C26	H52	1.081479

Total SCF energy

	Value	Units
Total Energy	-1117.84798814	Eh
Nuclear Repulsion	2282.43124759	Eh
Electronic Energy	-3400.27923573	Eh
One Electron Energy	-6053.70033978	Eh
Two Electron Energy	2653.42110405	Eh
Potential Energy	-2230.70651642	Eh
Kinetic Energy	1112.85852828	Eh
Virial Ratio	2.00448346
Dispersion correction	-0.024892348	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.90248	29.40310	-0.49938
y	-5.48666	4.97628	-0.51038
z	-4.75457	4.34474	-0.40983
μ [Debye]			2.09267

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.84798814	Eh
Final Single Point Energy	-1117.87288048
Nuclear Repulsion	2282.43124759	Eh
Dispersion correction	-0.024892348	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License