Resmethrin_RS_CONF8_water

Title:	Resmethrin_RS_CONF8_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/404763
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_CONF8_water
O	2.349699	1.365018	0.300037
O	2.287712	1.643259	-1.913528
O	-1.931988	2.011705	1.330475
C	4.222891	-0.990250	-0.078224
C	2.862928	-1.553844	-0.297847
C	3.305724	-0.304181	-1.073833
C	4.599397	-0.371106	1.245558
C	5.380191	-1.723043	-0.718504
C	1.798866	-1.514486	0.734050
C	2.610751	0.987497	-0.942556
C	0.496459	-1.589742	0.450510
C	-0.543603	-1.613156	1.525589
C	-0.005138	-1.665329	-0.963374
C	1.586304	2.563676	0.521782
C	0.124839	2.288419	0.540138
C	-0.765710	2.021801	-0.553209
C	-0.645357	2.260616	1.652831
C	-1.999729	1.864288	-0.017750
C	-3.332011	1.556106	-0.603630
C	-3.721581	0.107870	-0.420482
C	-3.625224	-0.786636	-1.482024
C	-4.150872	-0.365324	0.817801
C	-3.937441	-2.129307	-1.310583
C	-4.459456	-1.707077	0.993245
C	-4.350405	-2.594657	-0.070166
H	2.817027	-2.424216	-0.948477
H	3.551013	-0.494038	-2.112196
H	5.033854	-1.140753	1.886535
H	5.356156	0.402989	1.108558
H	3.768912	0.068024	1.789584
H	5.100000	-2.175303	-1.670562
H	6.216978	-1.046805	-0.903058
H	5.736268	-2.520918	-0.064011
H	2.107464	-1.462425	1.773725
H	-0.105628	-1.607182	2.523689
H	-1.177170	-2.500116	1.437324
H	-1.213079	-0.753162	1.442617
H	0.501525	-0.959464	-1.623672
H	-1.073839	-1.461340	-1.018769
H	0.151335	-2.661634	-1.386302
H	1.846747	3.322700	-0.215507
H	1.907885	2.922866	1.497912
H	-0.521834	1.963114	-1.601851
H	-0.421217	2.418071	2.696575
H	-3.296991	1.797158	-1.666239
H	-4.087845	2.206648	-0.155657
H	-3.296914	-0.430700	-2.451463
H	-4.245308	0.317584	1.653602
H	-3.854054	-2.811226	-2.147073
H	-4.788383	-2.060438	1.962051
H	-4.591021	-3.640890	0.067007

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	1.438306
O1	C10	1.324654
O2	C10	1.215387
O3	C18	1.357951
O3	C17	1.349552
C4	C5	1.488413
C4	C8	1.512047
C4	C6	1.517604
C4	C7	1.509137
C5	H26	1.087646
C5	C9	1.482764
C5	C6	1.536190
C6	C10	1.472635
C6	H27	1.083702
C7	H30	1.085590
C7	H29	1.091181
C7	H28	1.091770
C8	H31	1.090624
C8	H32	1.091591
C8	H33	1.091676
C9	H34	1.085757
C9	C11	1.335036
C11	C13	1.502125
C11	C12	1.496019
C12	H36	1.093570
C12	H35	1.089982
C12	H37	1.093011
C13	H38	1.091305
C13	H40	1.093607
C13	H39	1.089404
C14	H42	1.088697
C14	C15	1.487274
C14	H41	1.089744
C15	C17	1.353536
C15	C16	1.435120
C16	C18	1.354374
C16	H43	1.078225
C17	H44	1.079089
C18	C19	1.487685
C19	H45	1.090170
C19	H46	1.093238
C19	C20	1.510859
C20	C22	1.393394
C20	C21	1.391509
C21	H47	1.083647
C21	C23	1.389114
C22	H48	1.083441
C22	C24	1.387914
C23	H49	1.082443
C23	C25	1.387705
C24	H50	1.082424
C24	C25	1.389436
C25	H51	1.082274

Solvation input


CPCM Dielectric	-0.03005733Eh
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	-1079.73464345	Eh
Nuclear Repulsion	2252.29623804	Eh
Electronic Energy	-3332.03088148	Eh
One Electron Energy	-5944.20035041	Eh
Two Electron Energy	2612.16946892	Eh
Potential Energy	-2154.58893622	Eh
Kinetic Energy	1074.85429278	Eh
Virial Ratio	2.00454048
Dispersion correction	-0.030698315	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.74354	-10.78644	-0.04290
y	-13.91348	13.33652	-0.57696
z	1.98875	-1.09929	0.88946
μ [Debye]			2.69701

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73464345	Eh
Final Single Point Energy	-1079.76534176
CPCM Dielectric	-0.03005733	Eh
Nuclear Repulsion	2252.29623804	Eh
Dispersion correction	-0.030698315	Eh

Report data

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