Resmethrin_RS_CONF6_water

Title:	Resmethrin_RS_CONF6_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/408908
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_CONF6_water
O	2.309215	1.356576	0.252385
O	2.142325	1.622126	-1.957985
O	-1.890969	2.013846	1.452807
C	4.133181	-1.022890	-0.247252
C	2.748704	-1.567901	-0.259280
C	3.102715	-0.368416	-1.150937
C	4.686995	-0.334102	0.975596
C	5.190693	-1.808487	-0.989306
C	1.831207	-1.470615	0.900708
C	2.481194	0.957440	-0.998384
C	0.502468	-1.555060	0.798218
C	-0.382619	-1.510950	2.004095
C	-0.180368	-1.681613	-0.534670
C	1.594087	2.577496	0.510437
C	0.129862	2.331776	0.589056
C	-0.805561	2.110218	-0.475799
C	-0.591736	2.255552	1.731554
C	-2.014165	1.920415	0.103423
C	-3.360941	1.605861	-0.444341
C	-3.647449	0.121883	-0.448714
C	-3.903019	-0.561326	0.738465
C	-3.633488	-0.593444	-1.642048
C	-4.127706	-1.930964	0.732321
C	-3.867150	-1.962899	-1.652460
C	-4.109397	-2.637170	-0.464181
H	2.609496	-2.466403	-0.856577
H	3.212854	-0.613389	-2.200837
H	5.430466	0.412132	0.690543
H	3.941729	0.157507	1.593212
H	5.190934	-1.071780	1.602958
H	5.624998	-2.570933	-0.339856
H	4.783751	-2.312523	-1.866517
H	6.000063	-1.156824	-1.323906
H	2.275348	-1.361913	1.885468
H	-0.992875	-2.415449	2.074847
H	-1.084665	-0.675379	1.947268
H	0.186109	-1.412842	2.928646
H	-1.258692	-1.789635	-0.425655
H	0.179417	-2.548423	-1.094023
H	-0.000259	-0.806774	-1.164185
H	1.841961	3.332123	-0.235539
H	1.969336	2.922073	1.472441
H	-0.605073	2.098558	-1.535020
H	-0.325822	2.365878	2.771466
H	-3.411359	1.989311	-1.463710
H	-4.124591	2.134708	0.131570
H	-3.928671	-0.021243	1.677462
H	-3.439500	-0.074782	-2.573457
H	-4.321875	-2.446987	1.663910
H	-3.856336	-2.502818	-2.590562
H	-4.286944	-3.704718	-0.469317

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	1.438278
O1	C10	1.324126
O2	C10	1.215514
O3	C18	1.358213
O3	C17	1.350603
C4	C6	1.518829
C4	C7	1.508806
C4	C5	1.487938
C4	C8	1.511998
C5	C9	1.482173
C5	H26	1.087864
C5	C6	1.535949
C6	C10	1.472228
C6	H27	1.083712
C7	H29	1.085611
C7	H28	1.091270
C7	H30	1.091653
C8	H33	1.091651
C8	H31	1.091664
C8	H32	1.090483
C9	H34	1.085739
C9	C11	1.335359
C11	C12	1.496484
C11	C13	1.502954
C12	H36	1.092830
C12	H35	1.093406
C12	H37	1.089895
C13	H40	1.092736
C13	H38	1.089190
C13	H39	1.092557
C14	H42	1.088576
C14	C15	1.486780
C14	H41	1.089671
C15	C17	1.353446
C15	C16	1.434580
C16	C18	1.353605
C16	H43	1.078091
C17	H44	1.079027
C18	C19	1.487547
C19	C20	1.511389
C19	H45	1.090270
C19	H46	1.092938
C20	C21	1.393372
C20	C22	1.391378
C21	H47	1.083542
C21	C23	1.387959
C22	C24	1.389285
C22	H48	1.083589
C23	H49	1.082515
C23	C25	1.389489
C24	H50	1.082435
C24	C25	1.387563
C25	H51	1.082224

Solvation input


CPCM Dielectric	-0.03014193Eh
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	-1079.73473870	Eh
Nuclear Repulsion	2259.20334897	Eh
Electronic Energy	-3338.93808767	Eh
One Electron Energy	-5958.00888316	Eh
Two Electron Energy	2619.07079549	Eh
Potential Energy	-2154.59023889	Eh
Kinetic Energy	1074.85550019	Eh
Virial Ratio	2.00453944
Dispersion correction	-0.030870454	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.78890	-10.80652	-0.01761
y	-13.83202	13.26021	-0.57181
z	2.47306	-1.52888	0.94419
μ [Debye]			2.80608

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.7347387	Eh
Final Single Point Energy	-1079.76560915
CPCM Dielectric	-0.03014193	Eh
Nuclear Repulsion	2259.20334897	Eh
Dispersion correction	-0.030870454	Eh

Report data

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