Resmethrin_RR_CONF753_water

Title:	Resmethrin_RR_CONF753_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/445064
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_CONF753_water
O	1.611076	-1.851049	-0.149928
O	1.875233	-0.073098	1.183230
O	-2.823963	-1.685855	-0.484436
C	4.593308	0.160494	-0.375852
C	3.609392	1.148410	-0.922819
C	3.205805	-0.303278	-0.793273
C	5.725767	-0.299475	-1.260702
C	4.976743	0.246168	1.080634
C	3.747867	1.739948	-2.275726
C	2.181067	-0.695833	0.189933
C	4.139522	2.991485	-2.531621
C	4.239231	3.501866	-3.936963
C	4.518219	3.980557	-1.472755
C	0.569018	-2.383623	0.688181
C	-0.764582	-1.823831	0.342222
C	-1.309592	-0.532945	0.652092
C	-1.731631	-2.470931	-0.349098
C	-2.555332	-0.501727	0.126398
C	-3.630771	0.521151	0.142315
C	-4.790800	0.106934	1.015480
C	-4.651339	0.097346	2.401743
C	-6.001372	-0.290758	0.459803
C	-5.702555	-0.295872	3.215826
C	-7.057068	-0.686304	1.273017
C	-6.910834	-0.690128	2.652603
H	3.174852	1.799220	-0.169810
H	3.182315	-0.873690	-1.715442
H	5.421318	-0.433231	-2.298230
H	6.128296	-1.250370	-0.907116
H	6.538484	0.429702	-1.244806
H	5.888068	0.839229	1.178692
H	5.185153	-0.742577	1.494140
H	4.217233	0.718673	1.699198
H	3.514834	1.093158	-3.116824
H	5.259234	3.821516	-4.165470
H	3.948849	2.749674	-4.670184
H	3.602809	4.378553	-4.082213
H	4.458041	3.579910	-0.462519
H	5.541794	4.330617	-1.628976
H	3.880997	4.867143	-1.522414
H	0.811080	-2.226089	1.739639
H	0.584192	-3.456181	0.500768
H	-0.841236	0.266353	1.202735
H	-1.781707	-3.456718	-0.785358
H	-3.981807	0.717520	-0.873944
H	-3.195962	1.451055	0.512427
H	-3.711219	0.403046	2.846759
H	-6.122679	-0.287205	-0.616917
H	-5.580707	-0.292893	4.291347
H	-7.994333	-0.991751	0.825984
H	-7.732518	-0.996596	3.286680

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	1.439426
O1	C10	1.332261
O2	C10	1.211599
O3	C17	1.351980
O3	C18	1.359206
C4	C8	1.508547
C4	C7	1.508971
C4	C6	1.521345
C4	C5	1.497746
C5	H26	1.086002
C5	C9	1.483054
C5	C6	1.512304
C6	H27	1.084582
C6	C10	1.473391
C7	H30	1.091998
C7	H29	1.091446
C7	H28	1.089516
C8	H31	1.091719
C8	H32	1.091805
C8	H33	1.087538
C9	H34	1.086318
C9	C11	1.336122
C11	C12	1.498471
C11	C13	1.497622
C12	H35	1.093068
C12	H36	1.089829
C12	H37	1.093028
C13	H39	1.093002
C13	H40	1.092956
C13	H38	1.088447
C14	H41	1.090401
C14	C15	1.487126
C14	H42	1.088914
C15	C16	1.435076
C15	C17	1.353457
C16	C18	1.352478
C16	H43	1.077702
C17	H44	1.079169
C18	C19	1.484285
C19	C20	1.509854
C19	H46	1.091221
C19	H45	1.092964
C20	C21	1.393293
C20	C22	1.390115
C21	H47	1.084121
C21	C23	1.386509
C22	H48	1.083538
C22	C24	1.390060
C23	H49	1.082405
C23	C25	1.390178
C24	C25	1.387320
C24	H50	1.082406
C25	H51	1.082193

Solvation input


CPCM Dielectric	-0.02955440Eh
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	-1079.74062503	Eh
Nuclear Repulsion	2032.04593018	Eh
Electronic Energy	-3111.78655522	Eh
One Electron Energy	-5503.61502504	Eh
Two Electron Energy	2391.82846982	Eh
Potential Energy	-2154.59082767	Eh
Kinetic Energy	1074.85020263	Eh
Virial Ratio	2.00454986
Dispersion correction	-0.021956486	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.67068	-28.09013	0.58054
y	15.28988	-15.37864	-0.08875
z	-8.41792	7.73816	-0.67976
μ [Debye]			2.28335

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.74062503	Eh
Final Single Point Energy	-1079.76258152
CPCM Dielectric	-0.0295544	Eh
Nuclear Repulsion	2032.04593018	Eh
Dispersion correction	-0.021956486	Eh

Report data

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