Resmethrin_RR_CONF243_octanol

Title:	Resmethrin_RR_CONF243_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/445393
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C22H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

51
Resmethrin_RR_CONF243_octanol
O	1.392426	-1.674383	-0.344487
O	2.241616	-0.264435	1.168345
O	-2.193109	0.057153	1.715305
C	4.620811	-0.318898	-0.922116
C	3.886985	0.988758	-0.987671
C	3.107209	-0.301922	-1.064667
C	5.391725	-0.794817	-2.129032
C	5.263082	-0.715717	0.383960
C	3.936957	1.871099	-2.175618
C	2.225665	-0.712017	0.045715
C	4.465625	3.097945	-2.218738
C	4.443437	3.902798	-3.483155
C	5.125479	3.775190	-1.056601
C	0.468151	-2.200496	0.618970
C	-0.711852	-1.315805	0.799956
C	-1.742118	-1.033535	-0.155742
C	-1.043773	-0.619712	1.911382
C	-2.615639	-0.198792	0.453917
C	-3.905694	0.406108	0.029223
C	-5.080214	-0.215153	0.747803
C	-5.721278	-1.329194	0.213496
C	-5.517849	0.288606	1.969305
C	-6.781032	-1.925870	0.881892
C	-6.575098	-0.308969	2.642783
C	-7.210223	-1.418007	2.100993
H	3.812613	1.495132	-0.030298
H	2.744872	-0.586434	-2.047177
H	5.550788	-1.873582	-2.080581
H	6.373995	-0.319579	-2.167969
H	4.884089	-0.580025	-3.068329
H	4.772156	-0.283602	1.253300
H	6.301595	-0.378274	0.397973
H	5.271066	-1.800985	0.506454
H	3.501214	1.472913	-3.088016
H	3.929035	3.385969	-4.292785
H	3.946421	4.863748	-3.327188
H	5.457417	4.132893	-3.821234
H	4.649147	4.735937	-0.844372
H	5.112633	3.186700	-0.141006
H	6.170755	3.996620	-1.289110
H	0.966743	-2.390347	1.570825
H	0.167185	-3.162192	0.204205
H	-1.820507	-1.415666	-1.161969
H	-0.574758	-0.514624	2.877551
H	-4.004912	0.259199	-1.047128
H	-3.889740	1.485919	0.201288
H	-5.388506	-1.734405	-0.735201
H	-5.032900	1.158100	2.397504
H	-7.272489	-2.788540	0.449915
H	-6.905733	0.096120	3.590922
H	-8.038158	-1.880322	2.623162

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	1.331425
O1	C14	1.435036
O2	C10	1.208670
O3	C17	1.348171
O3	C18	1.354673
C4	C5	1.500920
C4	C8	1.508579
C4	C7	1.509123
C4	C6	1.520395
C5	C9	1.480622
C5	H26	1.085591
C5	C6	1.509912
C6	C10	1.475888
C6	H27	1.085155
C7	H29	1.091889
C7	H28	1.091505
C7	H30	1.089086
C8	H32	1.092050
C8	H33	1.092188
C8	H31	1.087880
C9	H34	1.086690
C9	C11	1.336600
C11	C12	1.499010
C11	C13	1.498209
C12	H37	1.093342
C12	H35	1.089597
C12	H36	1.093058
C13	H39	1.088485
C13	H40	1.093478
C13	H38	1.093146
C14	C15	1.485881
C14	H41	1.091176
C14	H42	1.089711
C15	C16	1.433347
C15	C17	1.352769
C16	C18	1.353336
C16	H43	1.079195
C17	H44	1.079121
C18	C19	1.486779
C19	H46	1.093550
C19	H45	1.090852
C19	C20	1.510569
C20	C22	1.391892
C20	C21	1.391953
C21	H47	1.083955
C21	C23	1.387751
C22	H48	1.083766
C22	C24	1.388684
C23	C25	1.388646
C23	H49	1.082744
C24	H50	1.082767
C24	C25	1.388123
C25	H51	1.082530

Solvation input


CPCM Dielectric	-0.02622978Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1079.75518712	Eh
Nuclear Repulsion	2023.71091536	Eh
Electronic Energy	-3103.46610248	Eh
One Electron Energy	-5486.84514144	Eh
Two Electron Energy	2383.37903896	Eh
Potential Energy	-2154.61899667	Eh
Kinetic Energy	1074.86380955	Eh
Virial Ratio	2.00455070
Dispersion correction	-0.021682862	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.35319	-28.18002	0.17317
y	10.48575	-10.81828	-0.33253
z	-12.99684	11.92203	-1.07481
μ [Debye]			2.89339

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.75518712	Eh
Final Single Point Energy	-1079.77686998
CPCM Dielectric	-0.02622978	Eh
Nuclear Repulsion	2023.71091536	Eh
Dispersion correction	-0.021682862	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License