Resmethrin_RR_CONF457_water

Title:	Resmethrin_RR_CONF457_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/415973
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_CONF457_water
O	1.508307	-1.706773	0.050569
O	1.178325	-0.864007	-1.996004
O	-2.843750	-1.944925	-0.519849
C	1.935268	1.820956	-0.542788
C	3.091027	1.329262	-1.342101
C	2.411009	0.383825	-0.368057
C	2.191048	2.723506	0.639673
C	0.634633	2.123433	-1.245786
C	4.484149	1.780813	-1.092984
C	1.640956	-0.760719	-0.880538
C	5.577791	1.072752	-1.386982
C	6.950106	1.617460	-1.135456
C	5.534011	-0.301538	-1.979885
C	0.696896	-2.852816	-0.262725
C	-0.745632	-2.535864	-0.098576
C	-1.461372	-2.434638	1.138467
C	-1.638950	-2.223809	-1.066311
C	-2.726902	-2.073856	0.827408
C	-3.915787	-1.753890	1.655831
C	-4.201025	-0.270095	1.686251
C	-5.341776	0.253635	1.089459
C	-3.307430	0.600837	2.307087
C	-5.591100	1.621058	1.115453
C	-3.553209	1.965027	2.335196
C	-4.697594	2.480418	1.737629
H	2.856755	1.113811	-2.381896
H	2.936109	0.191113	0.560388
H	1.359743	2.671007	1.344977
H	2.283839	3.762750	0.317367
H	3.099449	2.461048	1.181888
H	-0.220231	1.941478	-0.591507
H	0.494155	1.543734	-2.154941
H	0.612438	3.177870	-1.527761
H	4.610193	2.771066	-0.664531
H	7.507599	0.971646	-0.452461
H	7.530382	1.661375	-2.060566
H	6.922470	2.619117	-0.707136
H	6.046912	-0.321306	-2.944793
H	6.060884	-1.013055	-1.338928
H	4.522121	-0.673702	-2.131627
H	1.008440	-3.611271	0.452921
H	0.919692	-3.222651	-1.263302
H	-1.072581	-2.612063	2.129137
H	-1.568569	-2.172980	-2.141521
H	-3.720779	-2.117077	2.666456
H	-4.792767	-2.292753	1.288994
H	-6.044863	-0.412511	0.603703
H	-2.412288	0.206676	2.774700
H	-6.485081	2.012900	0.647779
H	-2.852258	2.628019	2.825927
H	-4.890279	3.545088	1.759500

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	1.438734
O1	C10	1.334007
O2	C10	1.212007
O3	C17	1.352013
O3	C18	1.358447
C4	C7	1.509382
C4	C5	1.488772
C4	C6	1.523879
C4	C8	1.509089
C5	C9	1.485512
C5	H26	1.087417
C5	C6	1.518235
C6	C10	1.471598
C6	H27	1.083918
C7	H29	1.092025
C7	H30	1.089988
C7	H28	1.091457
C8	H32	1.087358
C8	H33	1.091714
C8	H31	1.091779
C9	C11	1.335604
C9	H34	1.086306
C11	C12	1.497738
C11	C13	1.497372
C12	H37	1.089742
C12	H36	1.092921
C12	H35	1.092866
C13	H38	1.092934
C13	H39	1.093013
C13	H40	1.088785
C14	H41	1.088330
C14	H42	1.089757
C14	C15	1.486032
C15	C16	1.432762
C15	C17	1.353479
C16	H43	1.078918
C16	C18	1.352216
C17	H44	1.078709
C18	C19	1.483951
C19	H45	1.091465
C19	C20	1.511269
C19	H46	1.092720
C20	C22	1.393726
C20	C21	1.389880
C21	C23	1.390210
C21	H47	1.083532
C22	H48	1.084114
C22	C24	1.386439
C23	C25	1.387067
C23	H49	1.082341
C24	H50	1.082454
C24	C25	1.390083
C25	H51	1.082187

Solvation input


CPCM Dielectric	-0.02952927Eh
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	-1079.73995049	Eh
Nuclear Repulsion	2106.47978088	Eh
Electronic Energy	-3186.21973136	Eh
One Electron Energy	-5652.58653490	Eh
Two Electron Energy	2466.36680354	Eh
Potential Energy	-2154.60144599	Eh
Kinetic Energy	1074.86149551	Eh
Virial Ratio	2.00453868
Dispersion correction	-0.023132374	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.32824	-22.81231	0.51593
y	14.02332	-14.12105	-0.09772
z	-1.46726	2.70262	1.23536
μ [Debye]			3.41193

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73995049	Eh
Final Single Point Energy	-1079.76308286
CPCM Dielectric	-0.02952927	Eh
Nuclear Repulsion	2106.47978088	Eh
Dispersion correction	-0.023132374	Eh

Report data

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