Resmethrin_RS_CONF82_water

Title:	Resmethrin_RS_CONF82_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/408903
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_RS_CONF82_water
O	2.186012	2.068255	-0.436841
O	2.325510	0.848442	1.430518
O	-1.853190	0.701633	-1.334428
C	4.964759	-0.312901	0.285900
C	3.892399	-1.046649	-0.442620
C	3.866024	0.490116	-0.374858
C	5.093601	-0.409904	1.786004
C	6.305909	-0.204587	-0.403496
C	2.871263	-1.873045	0.245371
C	2.745328	1.128715	0.330094
C	1.673846	-2.165360	-0.270198
C	0.710379	-3.059590	0.445652
C	1.212592	-1.643466	-1.598926
C	0.942043	2.649255	-0.005950
C	-0.202864	1.732645	-0.262651
C	-0.760336	0.724157	0.591986
C	-0.908828	1.663704	-1.415725
C	-1.755770	0.130112	-0.105897
C	-2.713975	-0.958946	0.215534
C	-4.137354	-0.462034	0.280287
C	-4.939526	-0.446597	-0.857145
C	-4.658344	0.022551	1.476706
C	-6.237642	0.043148	-0.799631
C	-5.955734	0.511490	1.537717
C	-6.749434	0.523703	0.398141
H	4.158144	-1.396002	-1.436768
H	4.142966	0.987011	-1.297086
H	5.548475	0.496559	2.188755
H	4.154089	-0.568085	2.306631
H	5.751835	-1.243530	2.037352
H	6.924410	-1.074269	-0.174493
H	6.203827	-0.146389	-1.487803
H	6.845336	0.683917	-0.070865
H	3.134992	-2.290565	1.212462
H	1.127607	-3.462425	1.368121
H	0.410270	-3.899368	-0.186178
H	-0.207078	-2.519811	0.695824
H	1.479335	-2.337716	-2.401480
H	1.649822	-0.677076	-1.849586
H	0.126115	-1.540916	-1.625859
H	0.845719	3.553698	-0.603594
H	0.995766	2.945142	1.041855
H	-0.465784	0.481815	1.600178
H	-0.855393	2.218539	-2.339760
H	-2.419590	-1.386938	1.174487
H	-2.630685	-1.757484	-0.527182
H	-4.549930	-0.827558	-1.793731
H	-4.044046	0.012289	2.369326
H	-6.850117	0.048138	-1.692003
H	-6.349519	0.877726	2.477036
H	-7.762057	0.902435	0.444092

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	1.438988
O1	C10	1.335574
O2	C10	1.210675
O3	C17	1.350559
O3	C18	1.358461
C4	C7	1.508748
C4	C6	1.512830
C4	C8	1.511847
C4	C5	1.489659
C5	H26	1.086737
C5	C9	1.482896
C5	C6	1.538484
C6	H27	1.083562
C6	C10	1.469941
C7	H28	1.091235
C7	H29	1.085706
C7	H30	1.091504
C8	H32	1.090655
C8	H33	1.091359
C8	H31	1.091482
C9	H34	1.085883
C9	C11	1.336064
C11	C13	1.500216
C11	C12	1.496782
C12	H37	1.093469
C12	H36	1.092933
C12	H35	1.089635
C13	H39	1.089913
C13	H38	1.094179
C13	H40	1.091638
C14	H41	1.088335
C14	H42	1.090106
C14	C15	1.488920
C15	C17	1.353779
C15	C16	1.434652
C16	H43	1.077934
C16	C18	1.353078
C17	H44	1.079138
C18	C19	1.485773
C19	C20	1.509014
C19	H46	1.093722
C19	H45	1.090610
C20	C22	1.392003
C20	C21	1.391930
C21	C23	1.388619
C21	H47	1.083563
C22	H48	1.083623
C22	C24	1.387806
C23	C25	1.388352
C23	H49	1.082349
C24	C25	1.388792
C24	H50	1.082366
C25	H51	1.082107

Solvation input


CPCM Dielectric	-0.03128529Eh
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	-1079.73716244	Eh
Nuclear Repulsion	2172.64116404	Eh
Electronic Energy	-3252.37832648	Eh
One Electron Energy	-5785.09138362	Eh
Two Electron Energy	2532.71305714	Eh
Potential Energy	-2154.59854663	Eh
Kinetic Energy	1074.86138419	Eh
Virial Ratio	2.00453619
Dispersion correction	-0.027283014	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.10776	-15.93806	0.16971
y	-11.87254	11.74862	-0.12392
z	0.70982	-1.60754	-0.89772
μ [Debye]			2.34350

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73716244	Eh
Final Single Point Energy	-1079.76444545
CPCM Dielectric	-0.03128529	Eh
Nuclear Repulsion	2172.64116404	Eh
Dispersion correction	-0.027283014	Eh

Report data

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