Resmethrin_RR_CONF615_water

Title:	Resmethrin_RR_CONF615_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/445099
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_CONF615_water
O	1.344191	-1.432322	-1.163449
O	2.122441	-1.737011	0.909631
O	-2.153980	-2.534141	1.217396
C	1.518207	1.561030	-0.184738
C	2.407455	1.243425	-1.340941
C	2.455936	0.361968	-0.112859
C	1.870472	2.711940	0.725224
C	0.029432	1.350763	-0.322435
C	3.587755	2.080326	-1.684809
C	1.963321	-1.025979	-0.059992
C	4.743767	1.608458	-2.158530
C	5.884775	2.520467	-2.490620
C	5.006083	0.152932	-2.392445
C	0.654212	-2.696411	-1.125730
C	-0.634563	-2.555285	-0.400493
C	-1.825854	-1.923795	-0.886014
C	-0.898072	-2.903294	0.880062
C	-2.713976	-1.933681	0.133769
C	-4.067690	-1.346137	0.300134
C	-3.995976	-0.052034	1.076922
C	-4.303683	-0.009156	2.432255
C	-3.565576	1.113823	0.447622
C	-4.186118	1.177176	3.146603
C	-3.448535	2.299568	1.157323
C	-3.758259	2.334405	2.511664
H	1.894385	0.805701	-2.193313
H	3.306872	0.508016	0.543466
H	1.484222	3.650788	0.323087
H	2.945937	2.824329	0.862128
H	1.424912	2.568031	1.711146
H	-0.448638	2.288415	-0.613978
H	-0.413088	1.039786	0.626321
H	-0.231310	0.609641	-1.075538
H	3.481520	3.153819	-1.555032
H	6.775023	2.255493	-1.914524
H	6.163075	2.433794	-3.543884
H	5.649375	3.564943	-2.287868
H	4.143141	-0.479784	-2.193482
H	5.314511	-0.018353	-3.426762
H	5.831046	-0.196130	-1.765854
H	1.285107	-3.468953	-0.686648
H	0.490658	-2.947959	-2.171713
H	-1.988972	-1.507466	-1.867842
H	-0.319394	-3.405601	1.639081
H	-4.732580	-2.052141	0.802540
H	-4.481419	-1.165156	-0.692791
H	-4.640876	-0.908103	2.934419
H	-3.314917	1.091163	-0.606943
H	-4.429505	1.196042	4.201049
H	-3.114456	3.197250	0.653078
H	-3.667075	3.258583	3.067254

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	1.440630
O1	C10	1.328930
O2	C10	1.212870
O3	C17	1.351804
O3	C18	1.359557
C4	C5	1.492796
C4	C7	1.508879
C4	C6	1.523894
C4	C8	1.509842
C5	C9	1.487198
C5	H26	1.086914
C5	C6	1.512449
C6	H27	1.084520
C6	C10	1.473724
C7	H29	1.089954
C7	H28	1.091943
C7	H30	1.091456
C8	H32	1.092094
C8	H33	1.088307
C8	H31	1.092126
C9	H34	1.086515
C9	C11	1.335453
C11	C12	1.497980
C11	C13	1.497358
C12	H36	1.092853
C12	H35	1.092996
C12	H37	1.089703
C13	H39	1.092830
C13	H40	1.093172
C13	H38	1.088386
C14	H42	1.088167
C14	H41	1.089790
C14	C15	1.485539
C15	C16	1.433068
C15	C17	1.352911
C16	H43	1.078853
C16	C18	1.352337
C17	H44	1.078559
C18	C19	1.485068
C19	H45	1.092214
C19	H46	1.090791
C19	C20	1.511041
C20	C21	1.390485
C20	C22	1.393013
C21	C23	1.389784
C21	H47	1.083501
C22	H48	1.084182
C22	C24	1.386854
C23	C25	1.387584
C23	H49	1.082335
C24	H50	1.082453
C24	C25	1.389742
C25	H51	1.082174

Solvation input


CPCM Dielectric	-0.03101113Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1079.73753681	Eh
Nuclear Repulsion	2168.06255130	Eh
Electronic Energy	-3247.80008811	Eh
One Electron Energy	-5775.44093598	Eh
Two Electron Energy	2527.64084786	Eh
Potential Energy	-2154.60581777	Eh
Kinetic Energy	1074.86828095	Eh
Virial Ratio	2.00453010
Dispersion correction	-0.026550784	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.27471	-17.69702	-0.42232
y	17.07304	-16.38639	0.68665
z	-8.78689	7.39751	-1.38938
μ [Debye]			4.08290

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73753681	Eh
Final Single Point Energy	-1079.7640876
CPCM Dielectric	-0.03101113	Eh
Nuclear Repulsion	2168.0625513	Eh
Dispersion correction	-0.026550784	Eh

Report data

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