Phenothrin_RS_CONF61_gas

Title:	Phenothrin_RS_CONF61_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/417075
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_CONF61_gas
O	-2.318123	2.110023	-0.611178
O	-2.170279	0.240982	-1.833726
O	2.216187	0.860700	1.063114
C	-4.337741	-0.930290	0.064953
C	-3.062139	-1.104828	0.820682
C	-3.420951	0.262328	0.219120
C	-5.604555	-0.857057	0.888120
C	-4.556224	-1.597024	-1.271227
C	-1.929012	-1.912894	0.324668
C	-2.589641	0.815648	-0.866908
C	-0.805454	-2.167131	1.000801
C	0.255288	-3.056314	0.425512
C	-0.476510	-1.602456	2.349348
C	-1.463824	2.788884	-1.509013
C	0.001019	2.521692	-1.277139
C	0.461204	1.769903	-0.206604
C	0.918683	3.074301	-2.164599
C	1.823687	1.578314	-0.031688
C	2.277053	2.887985	-1.973388
C	2.744369	2.140797	-0.903759
C	3.137707	-0.134397	0.936785
C	3.296997	-0.879948	-0.225896
C	3.893868	-0.425199	2.065003
C	4.227945	-1.908152	-0.250089
C	4.812226	-1.461411	2.027202
C	4.989174	-2.205675	0.869803
H	-3.176838	-1.111449	1.899757
H	-3.740727	1.007378	0.938375
H	-6.376309	-0.286899	0.368044
H	-5.437765	-0.382276	1.856084
H	-5.998054	-1.857716	1.075375
H	-4.902496	-2.620380	-1.115286
H	-3.672060	-1.629200	-1.899182
H	-5.331545	-1.070067	-1.829942
H	-2.031690	-2.351036	-0.660542
H	0.001318	-3.401211	-0.576027
H	0.410170	-3.935995	1.055917
H	1.216891	-2.541054	0.373755
H	-0.229202	-2.397806	3.056391
H	-1.277364	-1.006950	2.782815
H	0.406216	-0.962114	2.282632
H	-1.669181	3.848756	-1.346821
H	-1.721068	2.555477	-2.545445
H	-0.218903	1.321877	0.505778
H	0.570580	3.655229	-3.010490
H	2.983885	3.328656	-2.663926
H	3.806527	1.997222	-0.754180
H	2.698674	-0.671006	-1.103005
H	3.755249	0.161815	2.963388
H	4.348233	-2.486724	-1.156493
H	5.398014	-1.683139	2.909424
H	5.711091	-3.010396	0.841914

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	1.347044
O1	C14	1.413077
O2	C10	1.200351
O3	C21	1.362122
O3	C18	1.366608
C4	C6	1.512154
C4	C7	1.512542
C4	C5	1.492900
C4	C8	1.509187
C5	H27	1.085174
C5	C9	1.477490
C5	C6	1.536144
C6	H28	1.083828
C6	C10	1.475363
C7	H30	1.090958
C7	H29	1.091404
C7	H31	1.091432
C8	H33	1.084946
C8	H34	1.091315
C8	H32	1.091549
C9	H35	1.083120
C9	C11	1.335730
C11	C13	1.498546
C11	C12	1.498925
C12	H38	1.092178
C12	H36	1.089282
C12	H37	1.093269
C13	H39	1.092544
C13	H40	1.088066
C13	H41	1.092563
C14	C15	1.506958
C14	H43	1.093089
C14	H42	1.091699
C15	C16	1.386724
C15	C17	1.391068
C16	C18	1.386961
C16	H44	1.082017
C17	H45	1.083598
C17	C19	1.384357
C18	C20	1.387282
C19	C20	1.385922
C19	H46	1.081964
C20	H47	1.082205
C21	C23	1.388964
C21	C22	1.390340
C22	H48	1.082112
C22	C24	1.387247
C23	H49	1.082080
C23	C25	1.385116
C24	H50	1.082027
C24	C26	1.386415
C25	H51	1.081955
C25	C26	1.387376
C26	H52	1.081442

Total SCF energy

	Value	Units
Total Energy	-1117.84439910	Eh
Nuclear Repulsion	2327.68032734	Eh
Electronic Energy	-3445.52472645	Eh
One Electron Energy	-6144.28013351	Eh
Two Electron Energy	2698.75540706	Eh
Potential Energy	-2230.69306404	Eh
Kinetic Energy	1112.84866494	Eh
Virial Ratio	2.00448914
Dispersion correction	-0.027707322	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.90946	13.94778	0.03832
y	-15.00044	15.16806	0.16762
z	4.10959	-3.91115	0.19844
μ [Debye]			0.66740

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.8443991	Eh
Final Single Point Energy	-1117.87210642
Nuclear Repulsion	2327.68032734	Eh
Dispersion correction	-0.027707322	Eh

Report data

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