Resmethrin_RR_CONF45_octanol

Title:	Resmethrin_RR_CONF45_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/409369
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_CONF45_octanol
O	1.840122	-2.248620	0.168282
O	1.263524	-1.470641	-1.847399
O	-2.502164	-2.660232	-0.268397
C	1.381206	1.174820	-0.066055
C	2.411286	1.178425	-1.161401
C	2.305175	-0.019217	-0.255734
C	1.612417	2.004645	1.172081
C	-0.076472	1.083514	-0.448583
C	3.625990	2.022331	-1.106428
C	1.757038	-1.293836	-0.759286
C	3.942582	2.995652	-1.966139
C	5.221287	3.764895	-1.824890
C	3.087274	3.408936	-3.124821
C	1.064704	-3.441434	-0.038710
C	-0.376372	-3.129642	0.147990
C	-0.995220	-2.657693	1.350725
C	-1.343106	-3.101665	-0.797625
C	-2.282721	-2.381661	1.038561
C	-3.391867	-1.750688	1.802481
C	-3.378185	-0.250341	1.618937
C	-3.929391	0.334290	0.481689
C	-2.754345	0.567328	2.556859
C	-3.859318	1.707126	0.287966
C	-2.683561	1.940765	2.366048
C	-3.236268	2.515277	1.229948
H	1.995142	1.025021	-2.151940
H	3.066193	-0.125977	0.511011
H	1.299494	3.037482	1.003202
H	2.656798	2.022969	1.482323
H	1.026197	1.616648	2.007982
H	-0.657088	0.582259	0.329549
H	-0.245273	0.554364	-1.384708
H	-0.486423	2.088396	-0.567920
H	4.318406	1.817261	-0.294566
H	5.822899	3.416126	-0.985212
H	5.829970	3.684738	-2.729807
H	5.025489	4.830773	-1.679202
H	3.597211	3.218543	-4.073266
H	2.123009	2.905656	-3.158625
H	2.894619	4.484411	-3.091801
H	1.426777	-4.136896	0.717358
H	1.261682	-3.877487	-1.019296
H	-0.531191	-2.526496	2.316196
H	-1.351980	-3.360968	-1.844913
H	-3.270746	-1.997193	2.858078
H	-4.351433	-2.166479	1.486043
H	-4.419898	-0.286252	-0.259372
H	-2.317477	0.126198	3.445446
H	-4.294690	2.146810	-0.600564
H	-2.196944	2.562083	3.107398
H	-3.182445	3.585897	1.079080

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	1.437680
O1	C10	1.333753
O2	C10	1.207810
O3	C18	1.354214
O3	C17	1.348466
C4	C7	1.508326
C4	C6	1.521651
C4	C5	1.503616
C4	C8	1.509798
C5	C6	1.505270
C5	H26	1.085300
C5	C9	1.480103
C6	H27	1.085562
C6	C10	1.476033
C7	H30	1.092212
C7	H28	1.092334
C7	H29	1.089641
C8	H33	1.091828
C8	H32	1.088496
C8	H31	1.092639
C9	C11	1.336670
C9	H34	1.086560
C11	C12	1.498924
C11	C13	1.498299
C12	H37	1.093461
C12	H35	1.090246
C12	H36	1.093524
C13	H38	1.093542
C13	H40	1.093093
C13	H39	1.088228
C14	H41	1.089221
C14	H42	1.091096
C14	C15	1.486194
C15	C16	1.432578
C15	C17	1.352607
C16	H43	1.079199
C16	C18	1.353255
C17	H44	1.078948
C18	C19	1.487248
C19	C20	1.511594
C19	H46	1.092603
C19	H45	1.090743
C20	C21	1.392463
C20	C22	1.391926
C21	C23	1.388207
C21	H47	1.083901
C22	H48	1.083991
C22	C24	1.388434
C23	H49	1.082754
C23	C25	1.388751
C24	H50	1.082789
C24	C25	1.387902
C25	H51	1.082536

Solvation input


CPCM Dielectric	-0.02561248Eh
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	-1079.75272634	Eh
Nuclear Repulsion	2189.25023540	Eh
Electronic Energy	-3269.00296174	Eh
One Electron Energy	-5818.08280933	Eh
Two Electron Energy	2549.07984759	Eh
Potential Energy	-2154.61882526	Eh
Kinetic Energy	1074.86609892	Eh
Virial Ratio	2.00454627
Dispersion correction	-0.026952664	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.97405	-13.89742	0.07663
y	23.32119	-22.94991	0.37128
z	-2.97703	4.08166	1.10463
μ [Debye]			2.96849

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.75272634	Eh
Final Single Point Energy	-1079.779679
CPCM Dielectric	-0.02561248	Eh
Nuclear Repulsion	2189.2502354	Eh
Dispersion correction	-0.026952664	Eh

Report data

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