Bioresmethrin_CONF564_gas

Title:	Bioresmethrin_CONF564_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454409
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_CONF564_gas
O	-1.712046	1.955831	0.081227
O	-1.959095	0.173548	-1.251663
O	2.739043	1.835580	0.431885
C	-4.679725	-0.084649	0.293893
C	-3.679580	-1.071976	0.814475
C	-3.302707	0.394078	0.713200
C	-5.057490	-0.154182	-1.166210
C	-5.828185	0.353375	1.172573
C	-3.782560	-1.711431	2.138009
C	-2.269386	0.794589	-0.266623
C	-3.488347	-2.978468	2.440782
C	-3.631607	-3.484161	3.845793
C	-3.000394	-4.004688	1.463261
C	-0.663692	2.469252	-0.747633
C	0.668907	1.931283	-0.364859
C	1.181662	0.606689	-0.549837
C	1.665173	2.620343	0.239104
C	2.436762	0.608581	-0.044968
C	3.490059	-0.436996	0.041123
C	4.643159	-0.180467	-0.899298
C	5.778682	0.494546	-0.468449
C	4.572798	-0.593586	-2.225339
C	6.825371	0.749286	-1.342720
C	5.617355	-0.343964	-3.101100
C	6.748383	0.329196	-2.661645
H	-3.226632	-1.675997	0.036611
H	-3.275865	0.951965	1.642653
H	-4.256772	-0.536970	-1.793830
H	-5.921339	-0.810331	-1.288278
H	-5.338052	0.831566	-1.543448
H	-6.233675	1.303461	0.820696
H	-6.633098	-0.383145	1.143924
H	-5.543509	0.488629	2.215051
H	-4.121663	-1.074595	2.949861
H	-4.338057	-4.316939	3.894037
H	-3.979935	-2.710560	4.529279
H	-2.679236	-3.862706	4.226035
H	-2.895036	-3.630906	0.447677
H	-3.682891	-4.857618	1.430540
H	-2.028895	-4.397996	1.772626
H	-0.689769	3.548677	-0.598845
H	-0.880065	2.266984	-1.797680
H	0.671961	-0.227583	-1.002059
H	1.744416	3.642878	0.572348
H	3.025369	-1.397014	-0.190105
H	3.857821	-0.511955	1.068492
H	5.846322	0.824240	0.561250
H	3.690105	-1.115318	-2.576376
H	7.703339	1.275657	-0.991619
H	5.549165	-0.676944	-4.128564
H	7.565528	0.522982	-3.343892

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	1.431662
O1	C10	1.334208
O2	C10	1.205104
O3	C18	1.350662
O3	C17	1.343955
C4	C5	1.498703
C4	C6	1.516963
C4	C7	1.509782
C4	C8	1.510928
C5	C6	1.517104
C5	C9	1.473516
C5	H26	1.084009
C6	H27	1.084362
C6	C10	1.479261
C7	H30	1.092118
C7	H29	1.091635
C7	H28	1.087006
C8	H33	1.089080
C8	H31	1.091285
C8	H32	1.091406
C9	C11	1.335521
C9	H34	1.086119
C11	C12	1.500102
C11	C13	1.498924
C12	H36	1.089470
C12	H37	1.093111
C12	H35	1.093123
C13	H38	1.087301
C13	H40	1.092798
C13	H39	1.092869
C14	C15	1.487194
C14	H41	1.089943
C14	H42	1.091022
C15	C16	1.432370
C15	C17	1.353559
C16	C18	1.352839
C16	H43	1.077177
C17	H44	1.078383
C18	C19	1.486633
C19	H46	1.093780
C19	H45	1.091347
C19	C20	1.509913
C20	C21	1.389491
C20	C22	1.390684
C21	C23	1.387372
C21	H47	1.083307
C22	C24	1.385773
C22	H48	1.083780
C23	H49	1.082204
C23	C25	1.386350
C24	C25	1.387620
C24	H50	1.082224
C25	H51	1.082007

Total SCF energy

	Value	Units
Total Energy	-1079.73345807	Eh
Nuclear Repulsion	2043.19232731	Eh
Electronic Energy	-3122.92578538	Eh
One Electron Energy	-5524.73904173	Eh
Two Electron Energy	2401.81325635	Eh
Potential Energy	-2154.63464509	Eh
Kinetic Energy	1074.90118702	Eh
Virial Ratio	2.00449555
Dispersion correction	-0.021493514	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.17940	24.94377	-0.23563
y	-15.62319	15.66210	0.03891
z	8.40085	-7.98064	0.42020
μ [Debye]			1.22852

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73345807	Eh
Final Single Point Energy	-1079.75495159
Nuclear Repulsion	2043.19232731	Eh
Dispersion correction	-0.021493514	Eh

Report data

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