Resmethrin_RR_CONF98_water

Title:	Resmethrin_RR_CONF98_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/409061
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_CONF98_water
O	1.537705	-1.941914	-0.513550
O	0.720322	-0.663540	-2.160745
O	-2.187149	-3.221850	1.340847
C	1.352130	1.543169	0.016308
C	2.297002	1.642552	-1.132770
C	2.097912	0.300903	-0.461024
C	1.770717	2.060345	1.370568
C	-0.130763	1.686779	-0.231971
C	3.615110	2.321975	-1.038299
C	1.383083	-0.782036	-1.153329
C	4.663487	2.038595	-1.815771
C	5.957755	2.781250	-1.691935
C	4.636387	0.977203	-2.871545
C	0.701951	-3.051986	-0.892403
C	-0.607707	-2.944966	-0.196276
C	-1.682631	-2.034825	-0.460361
C	-0.975196	-3.636203	0.908190
C	-2.608943	-2.238308	0.504836
C	-3.887477	-1.544590	0.823965
C	-3.633938	-0.127110	1.280518
C	-2.992314	0.117843	2.493558
C	-3.994570	0.953618	0.483286
C	-2.718677	1.415443	2.899062
C	-3.722978	2.255708	0.888024
C	-3.082937	2.490277	2.095892
H	1.811490	1.716052	-2.102703
H	2.887802	-0.031503	0.203033
H	1.589582	3.134638	1.443559
H	2.824997	1.884428	1.582649
H	1.189779	1.575370	2.157229
H	-0.706260	1.053759	0.448351
H	-0.424259	1.444150	-1.251183
H	-0.429958	2.720905	-0.049029
H	3.715772	3.112333	-0.299920
H	5.924199	3.540757	-0.911114
H	6.779280	2.097183	-1.464854
H	6.218817	3.273579	-2.632270
H	4.740229	1.421201	-3.865130
H	5.479826	0.292797	-2.752892
H	3.722451	0.385603	-2.866527
H	1.239639	-3.940094	-0.563637
H	0.595073	-3.103760	-1.976082
H	-1.755009	-1.311840	-1.256528
H	-0.497536	-4.422570	1.471556
H	-4.421767	-2.102410	1.595814
H	-4.529643	-1.535433	-0.058436
H	-2.703967	-0.713838	3.126078
H	-4.492619	0.777377	-0.462728
H	-2.221951	1.589128	3.844987
H	-4.011606	3.085928	0.256317
H	-2.869805	3.502993	2.412308

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	1.440234
O1	C10	1.333620
O2	C10	1.211685
O3	C17	1.351928
O3	C18	1.358006
C4	C6	1.525536
C4	C7	1.508876
C4	C5	1.490986
C4	C8	1.510377
C5	C9	1.485917
C5	H26	1.087150
C5	C6	1.513572
C6	H27	1.084155
C6	C10	1.470722
C7	H30	1.091570
C7	H29	1.089693
C7	H28	1.091899
C8	H33	1.091972
C8	H32	1.088027
C8	H31	1.093046
C9	H34	1.086279
C9	C11	1.335613
C11	C12	1.497331
C11	C13	1.497313
C12	H37	1.093056
C12	H36	1.092894
C12	H35	1.089797
C13	H38	1.093219
C13	H39	1.092648
C13	H40	1.088712
C14	H42	1.090167
C14	H41	1.089005
C14	C15	1.487027
C15	C17	1.353773
C15	C16	1.433024
C16	H43	1.077881
C16	C18	1.353168
C17	H44	1.078848
C18	C19	1.489207
C19	H46	1.091372
C19	C20	1.510620
C19	H45	1.091961
C20	C21	1.393969
C20	C22	1.390542
C21	C23	1.386750
C21	H47	1.083937
C22	C24	1.390329
C22	H48	1.083539
C23	H49	1.082440
C23	C25	1.390336
C24	C25	1.386946
C24	H50	1.082416
C25	H51	1.082191

Solvation input


CPCM Dielectric	-0.02812355Eh
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	-1079.73776568	Eh
Nuclear Repulsion	2178.81993715	Eh
Electronic Energy	-3258.55770283	Eh
One Electron Energy	-5797.28338391	Eh
Two Electron Energy	2538.72568108	Eh
Potential Energy	-2154.59117053	Eh
Kinetic Energy	1074.85340485	Eh
Virial Ratio	2.00454421
Dispersion correction	-0.026704326	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.28327	-17.89670	0.38657
y	18.07544	-18.06626	0.00918
z	-3.49305	4.23008	0.73703
μ [Debye]			2.11555

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73776568	Eh
Final Single Point Energy	-1079.76447001
CPCM Dielectric	-0.02812355	Eh
Nuclear Repulsion	2178.81993715	Eh
Dispersion correction	-0.026704326	Eh

Report data

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