Resmethrin_RR_CONF10_water

Title:	Resmethrin_RR_CONF10_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/409251
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_CONF10_water
O	1.793005	-2.127143	-0.985218
O	2.418590	-1.853485	1.144736
O	-1.956043	-2.082202	1.264836
C	4.127708	0.554168	0.079356
C	2.771772	1.043440	0.439544
C	2.913779	-0.166528	-0.480958
C	4.925386	1.321490	-0.948427
C	4.989987	-0.077484	1.144426
C	2.162030	2.288915	-0.085804
C	2.387066	-1.450527	0.002160
C	0.860546	2.382163	-0.372125
C	0.244746	3.650076	-0.873788
C	-0.061943	1.203314	-0.227181
C	0.960254	-3.244023	-0.623294
C	-0.348801	-2.760427	-0.107883
C	-1.454073	-2.276978	-0.882253
C	-0.714538	-2.610197	1.186805
C	-2.402268	-1.879333	-0.002631
C	-3.742789	-1.257268	-0.170636
C	-3.700404	0.245021	-0.012387
C	-3.574875	0.828397	1.246757
C	-3.750704	1.071777	-1.130950
C	-3.491492	2.207073	1.381961
C	-3.672177	2.452259	-0.998502
C	-3.538906	3.024415	0.259311
H	2.452634	0.770635	1.443939
H	2.719375	0.025499	-1.529708
H	4.299300	1.738349	-1.737595
H	5.664996	0.672617	-1.420584
H	5.463386	2.146839	-0.478019
H	5.632991	-0.852343	0.723257
H	4.415540	-0.517636	1.955943
H	5.639477	0.683641	1.581194
H	2.803921	3.156122	-0.212033
H	-0.255462	3.488316	-1.832134
H	-0.524924	4.008346	-0.184791
H	0.980401	4.443866	-1.002596
H	-1.103898	1.499149	-0.336104
H	0.139018	0.451201	-0.994302
H	0.044855	0.705385	0.738654
H	1.464483	-3.891572	0.093782
H	0.832169	-3.803267	-1.548128
H	-1.526394	-2.237429	-1.958070
H	-0.224714	-2.839829	2.120014
H	-4.444449	-1.691462	0.546231
H	-4.108861	-1.510712	-1.165817
H	-3.542811	0.202551	2.130695
H	-3.852092	0.631499	-2.115970
H	-3.390834	2.645049	2.366727
H	-3.716880	3.080089	-1.879119
H	-3.476546	4.099716	0.365395

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	1.336276
O1	C14	1.439404
O2	C10	1.211961
O3	C18	1.358950
O3	C17	1.351370
C4	C5	1.485828
C4	C7	1.510434
C4	C8	1.508935
C4	C6	1.518874
C5	C9	1.482897
C5	H26	1.088614
C5	C6	1.526929
C6	C10	1.469518
C6	H27	1.083764
C7	H30	1.091755
C7	H29	1.091326
C7	H28	1.090202
C8	H32	1.087328
C8	H31	1.091441
C8	H33	1.091749
C9	C11	1.335865
C9	H34	1.086281
C11	C12	1.496155
C11	C13	1.503888
C12	H37	1.089900
C12	H36	1.093374
C12	H35	1.093070
C13	H40	1.091868
C13	H38	1.088601
C13	H39	1.092947
C14	H42	1.088337
C14	H41	1.089846
C14	C15	1.487662
C15	C16	1.433526
C15	C17	1.353717
C16	C18	1.353119
C16	H43	1.078970
C17	H44	1.078674
C18	C19	1.487342
C19	C20	1.511195
C19	H46	1.090242
C19	H45	1.093046
C20	C21	1.393387
C20	C22	1.391847
C21	C23	1.387797
C21	H47	1.083539
C22	H48	1.083692
C22	C24	1.389043
C23	H49	1.082460
C23	C25	1.389474
C24	H50	1.082430
C24	C25	1.388242
C25	H51	1.082319

Solvation input


CPCM Dielectric	-0.02770396Eh
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	-1079.73796846	Eh
Nuclear Repulsion	2224.88510505	Eh
Electronic Energy	-3304.62307350	Eh
One Electron Energy	-5889.41039634	Eh
Two Electron Energy	2584.78732283	Eh
Potential Energy	-2154.59439674	Eh
Kinetic Energy	1074.85642828	Eh
Virial Ratio	2.00454157
Dispersion correction	-0.029132971	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.70950	-12.27036	-0.56086
y	16.03610	-15.60962	0.42648
z	-4.35044	3.09935	-1.25109
μ [Debye]			3.64966

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73796846	Eh
Final Single Point Energy	-1079.76710143
CPCM Dielectric	-0.02770396	Eh
Nuclear Repulsion	2224.88510505	Eh
Dispersion correction	-0.029132971	Eh

Report data

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