Bioresmethrin_CONF225_gas

Title:	Bioresmethrin_CONF225_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454352
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C22H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

51
Bioresmethrin_CONF225_gas
O	-1.486697	1.677378	0.981123
O	-2.206234	2.010368	-1.110862
O	2.077788	2.536300	-1.352156
C	-1.715864	-1.298176	0.056607
C	-2.693167	-0.934863	1.139974
C	-2.615206	-0.087380	-0.106936
C	-0.240005	-1.130278	0.328606
C	-2.012339	-2.475277	-0.841245
C	-3.914634	-1.725696	1.396625
C	-2.093693	1.297834	-0.148438
C	-4.261471	-2.304617	2.548061
C	-5.544308	-3.071983	2.669422
C	-3.439210	-2.259807	3.800462
C	-0.750248	2.904984	0.936009
C	0.552108	2.706430	0.246536
C	1.739819	2.121853	0.790826
C	0.826889	2.931072	-1.059726
C	2.628962	2.038121	-0.225788
C	3.984107	1.438084	-0.338438
C	3.938145	0.119285	-1.074753
C	4.248595	0.042476	-2.426341
C	3.530594	-1.035355	-0.414521
C	4.156829	-1.164166	-3.105719
C	3.439356	-2.242373	-1.088437
C	3.752550	-2.310017	-2.438811
H	-2.235543	-0.489815	2.015775
H	-3.414312	-0.221804	-0.828547
H	-0.025376	-0.353084	1.057503
H	0.168186	-2.066596	0.715038
H	0.307717	-0.886979	-0.583899
H	-3.068443	-2.563347	-1.091985
H	-1.457799	-2.389187	-1.777075
H	-1.711980	-3.407350	-0.358987
H	-4.594324	-1.838041	0.556754
H	-5.355974	-4.112502	2.946126
H	-6.113585	-3.070362	1.740758
H	-6.181115	-2.652700	3.452650
H	-3.200609	-3.271586	4.137268
H	-3.994422	-1.785987	4.613790
H	-2.498938	-1.725954	3.684082
H	-0.603238	3.179439	1.979887
H	-1.338835	3.688838	0.458322
H	1.899986	1.797326	1.806973
H	0.237900	3.335293	-1.866196
H	4.376779	1.292998	0.669638
H	4.666479	2.127398	-0.842600
H	4.561451	0.934542	-2.955322
H	3.273698	-0.987103	0.637435
H	4.400378	-1.207855	-4.159189
H	3.123033	-3.131867	-0.559288
H	3.682341	-3.251489	-2.967390

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	1.432274
O1	C10	1.337313
O2	C10	1.202759
O3	C17	1.343915
O3	C18	1.349326
C4	C6	1.517099
C4	C5	1.503596
C4	C8	1.509835
C4	C7	1.510077
C5	C9	1.477589
C5	H26	1.083750
C5	C6	1.509665
C6	C10	1.480715
C6	H27	1.085063
C7	H29	1.092081
C7	H28	1.086916
C7	H30	1.091723
C8	H32	1.091194
C8	H33	1.091581
C8	H31	1.089028
C9	C11	1.334635
C9	H34	1.086270
C11	C13	1.498876
C11	C12	1.499750
C12	H35	1.093030
C12	H37	1.093054
C12	H36	1.089264
C13	H39	1.092826
C13	H38	1.092733
C13	H40	1.087499
C14	H41	1.089320
C14	H42	1.090434
C14	C15	1.486919
C15	C16	1.431307
C15	C17	1.353621
C16	H43	1.078669
C16	C18	1.353178
C17	H44	1.077356
C18	C19	1.486322
C19	H45	1.091539
C19	C20	1.511126
C19	H46	1.093144
C20	C21	1.388909
C20	C22	1.391114
C21	H47	1.083274
C21	C23	1.387790
C22	H48	1.083944
C22	C24	1.385417
C23	C25	1.386067
C23	H49	1.082139
C24	H50	1.082247
C24	C25	1.387867
C25	H51	1.081986

Total SCF energy

	Value	Units
Total Energy	-1079.72931157	Eh
Nuclear Repulsion	2155.49410360	Eh
Electronic Energy	-3235.22341518	Eh
One Electron Energy	-5749.21543899	Eh
Two Electron Energy	2513.99202381	Eh
Potential Energy	-2154.64730104	Eh
Kinetic Energy	1074.91798947	Eh
Virial Ratio	2.00447599
Dispersion correction	-0.025504126	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.27335	14.71415	0.44080
y	-21.46709	20.87161	-0.59548
z	11.93291	-11.12764	0.80527
μ [Debye]			2.78135

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.72931157	Eh
Final Single Point Energy	-1079.7548157
Nuclear Repulsion	2155.4941036	Eh
Dispersion correction	-0.025504126	Eh

Report data

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