Resmethrin_RR_CONF306_water

Title:	Resmethrin_RR_CONF306_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/463173
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C22H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

51
Resmethrin_RR_CONF306_water
O	1.355304	-1.501528	-1.181355
O	2.666035	-1.936090	0.579451
O	-1.377295	-1.106125	2.208615
C	4.698066	0.011600	-0.827122
C	3.866692	0.766109	0.147497
C	3.184649	-0.117630	-0.888105
C	5.309769	0.753791	-1.991606
C	5.556801	-1.127233	-0.335305
C	3.667192	2.235507	0.093989
C	2.420300	-1.276401	-0.407068
C	2.515453	2.841213	0.395026
C	2.372316	4.329812	0.322919
C	1.277072	2.090954	0.790697
C	0.377435	-2.447768	-0.716086
C	-0.522955	-1.818818	0.288413
C	-1.700967	-1.047823	0.019792
C	-0.378448	-1.813952	1.634389
C	-2.181836	-0.641351	1.218141
C	-3.351616	0.185001	1.624837
C	-4.392956	0.239045	0.540268
C	-4.532827	1.363669	-0.264949
C	-5.224482	-0.856331	0.315783
C	-5.489680	1.398413	-1.272948
C	-6.179832	-0.825432	-0.688711
C	-6.314898	0.304195	-1.487217
H	3.855197	0.335108	1.146441
H	2.719187	0.406330	-1.714751
H	4.661279	1.542970	-2.372362
H	5.515085	0.069024	-2.816179
H	6.256740	1.212032	-1.699867
H	5.180371	-1.585985	0.576216
H	6.561463	-0.756638	-0.121219
H	5.651066	-1.906769	-1.093740
H	4.520394	2.842921	-0.195252
H	3.285904	4.814306	-0.020963
H	1.563023	4.611414	-0.355676
H	2.114016	4.746411	1.299576
H	0.595421	1.995049	-0.059583
H	1.478702	1.086716	1.162324
H	0.729123	2.628127	1.567277
H	0.859465	-3.343025	-0.324350
H	-0.181041	-2.730481	-1.606454
H	-2.128909	-0.840067	-0.948456
H	0.342936	-2.262041	2.299279
H	-3.023282	1.197997	1.876325
H	-3.786256	-0.232554	2.537116
H	-3.891463	2.221585	-0.101598
H	-5.124148	-1.739044	0.936696
H	-5.589022	2.282019	-1.890052
H	-6.822581	-1.681753	-0.847135
H	-7.062026	0.330324	-2.269881

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	1.335821
O1	C14	1.438080
O2	C10	1.211939
O3	C18	1.358065
O3	C17	1.352202
C4	C7	1.510315
C4	C6	1.520148
C4	C8	1.508725
C4	C5	1.486724
C5	C9	1.483844
C5	H26	1.088018
C5	C6	1.522711
C6	C10	1.469141
C6	H27	1.083759
C7	H28	1.090100
C7	H30	1.091719
C7	H29	1.091321
C8	H31	1.087669
C8	H32	1.092025
C8	H33	1.091689
C9	H34	1.086538
C9	C11	1.335667
C11	C12	1.497202
C11	C13	1.501010
C12	H37	1.092764
C12	H36	1.093044
C12	H35	1.089785
C13	H39	1.089612
C13	H38	1.093994
C13	H40	1.091732
C14	H41	1.089631
C14	C15	1.488388
C14	H42	1.088383
C15	C17	1.353720
C15	C16	1.433284
C16	C18	1.353697
C16	H43	1.078796
C17	H44	1.078544
C18	C19	1.488840
C19	H45	1.094171
C19	C20	1.504526
C19	H46	1.093397
C20	C21	1.390222
C20	C22	1.393441
C21	C23	1.390265
C21	H47	1.083536
C22	H48	1.083874
C22	C24	1.386599
C23	H49	1.082333
C23	C25	1.387159
C24	H50	1.082363
C24	C25	1.389932
C25	H51	1.082334

Solvation input


CPCM Dielectric	-0.02713454Eh
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	-1079.73807396	Eh
Nuclear Repulsion	2115.73277419	Eh
Electronic Energy	-3195.47084815	Eh
One Electron Energy	-5670.69521999	Eh
Two Electron Energy	2475.22437185	Eh
Potential Energy	-2154.59054526	Eh
Kinetic Energy	1074.85247131	Eh
Virial Ratio	2.00454537
Dispersion correction	-0.024415375	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.16238	-17.76400	-0.60162
y	14.43077	-13.56931	0.86146
z	-4.90075	4.06610	-0.83465
μ [Debye]			3.41086

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73807396	Eh
Final Single Point Energy	-1079.76248933
CPCM Dielectric	-0.02713454	Eh
Nuclear Repulsion	2115.73277419	Eh
Dispersion correction	-0.024415375	Eh

Report data

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