Resmethrin_RR_CONF36_octanol

Title:	Resmethrin_RR_CONF36_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/405250
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_CONF36_octanol
O	2.057743	-2.002105	0.485229
O	2.276691	-2.105969	-1.733648
O	-2.060464	-2.048780	-0.812587
C	3.832921	0.500380	0.426015
C	2.399670	0.891289	0.335916
C	2.962758	-0.134448	-0.645234
C	4.879839	1.450371	-0.108901
C	4.314906	-0.288824	1.619318
C	1.920249	2.199867	-0.170972
C	2.421997	-1.502868	-0.693443
C	0.739907	2.347992	-0.779846
C	0.261128	3.681200	-1.260881
C	-0.170729	1.174797	-1.022976
C	1.184778	-3.145604	0.481176
C	-0.211556	-2.700969	0.224391
C	-1.141600	-2.200385	1.192188
C	-0.830599	-2.577120	-0.974309
C	-2.246798	-1.821432	0.508925
C	-3.524029	-1.184817	0.923496
C	-3.525757	0.299813	0.644126
C	-2.936209	1.180370	1.547874
C	-4.073899	0.809364	-0.528267
C	-2.898973	2.542373	1.288822
C	-4.039211	2.173426	-0.790649
C	-3.452877	3.043979	0.117509
H	1.765662	0.445268	1.099243
H	3.151110	0.240625	-1.645041
H	5.143759	2.196969	0.643069
H	4.549252	1.980635	-1.002277
H	5.791740	0.908775	-0.368104
H	5.111293	-0.980821	1.338076
H	3.527981	-0.859915	2.105774
H	4.725833	0.394989	2.365127
H	2.552989	3.069264	-0.016664
H	0.064864	3.661483	-2.336438
H	-0.683609	3.953600	-0.782584
H	0.981216	4.475498	-1.063037
H	0.296062	0.435745	-1.679490
H	-0.422021	0.657097	-0.094862
H	-1.105851	1.480270	-1.492260
H	1.280688	-3.575204	1.476682
H	1.519152	-3.890364	-0.240590
H	-0.997570	-2.137304	2.259865
H	-0.537194	-2.824318	-1.982517
H	-3.656740	-1.362454	1.991813
H	-4.364362	-1.664228	0.415182
H	-2.501011	0.795666	2.463345
H	-4.537674	0.137409	-1.241134
H	-2.440481	3.214054	2.003693
H	-4.473472	2.556036	-1.705691
H	-3.429852	4.107439	-0.083705

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	1.330859
O1	C14	1.438636
O2	C10	1.211145
O3	C18	1.353810
O3	C17	1.348282
C4	C7	1.511508
C4	C5	1.488333
C4	C6	1.519133
C4	C8	1.509677
C5	H26	1.087920
C5	C9	1.482955
C5	C6	1.527043
C6	C10	1.472182
C6	H27	1.084329
C7	H28	1.092026
C7	H29	1.090224
C7	H30	1.091822
C8	H33	1.092105
C8	H31	1.091874
C8	H32	1.087214
C9	C11	1.336367
C9	H34	1.086288
C11	C12	1.496017
C11	C13	1.504911
C12	H35	1.093495
C12	H37	1.090219
C12	H36	1.093388
C13	H39	1.092042
C13	H40	1.089952
C13	H38	1.093207
C14	H42	1.089688
C14	H41	1.088479
C14	C15	1.487746
C15	C17	1.354782
C15	C16	1.432549
C16	C18	1.353483
C16	H43	1.079193
C17	H44	1.078738
C18	C19	1.486091
C19	C20	1.510688
C19	H45	1.091086
C19	H46	1.092876
C20	C21	1.392734
C20	C22	1.390902
C21	C23	1.386920
C21	H47	1.084196
C22	C24	1.389501
C22	H48	1.083877
C23	H49	1.082779
C23	C25	1.389386
C24	H50	1.082716
C24	C25	1.387948
C25	H51	1.082573

Solvation input


CPCM Dielectric	-0.02420476Eh
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	-1079.74863459	Eh
Nuclear Repulsion	2242.48929601	Eh
Electronic Energy	-3322.23793060	Eh
One Electron Energy	-5924.17548059	Eh
Two Electron Energy	2601.93754999	Eh
Potential Energy	-2154.61107494	Eh
Kinetic Energy	1074.86244036	Eh
Virial Ratio	2.00454588
Dispersion correction	-0.029737559	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.78115	-11.18343	-0.40228
y	16.24906	-15.68355	0.56551
z	2.42671	-1.07795	1.34877
μ [Debye]			3.85550

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.74863459	Eh
Final Single Point Energy	-1079.77837214
CPCM Dielectric	-0.02420476	Eh
Nuclear Repulsion	2242.48929601	Eh
Dispersion correction	-0.029737559	Eh

Report data

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