Empenthrin-EZ_CONF47_water

Title:	Empenthrin-EZ_CONF47_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/459274
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C18H26O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
Empenthrin-EZ_CONF47_water
O	-0.783969	-1.016228	-0.274063
O	-0.200084	0.117389	1.564773
C	1.635554	1.578314	-0.576480
C	2.446356	0.707810	0.320598
C	1.226938	0.124743	-0.359564
C	0.820970	2.698308	0.021009
C	2.154107	1.893817	-1.958092
C	3.802108	0.232554	-0.060733
C	0.040473	-0.227922	0.431094
C	4.278060	-0.994956	0.162746
C	3.490863	-2.078763	0.832836
C	5.661159	-1.383254	-0.261393
C	-2.003744	-1.408183	0.351459
C	-3.047496	-0.304657	0.399924
C	-2.505939	-2.550322	-0.408676
C	-4.103583	-0.558592	1.429229
C	-2.978793	0.749763	-0.410666
C	-3.913274	1.918232	-0.447021
C	-2.953006	-3.491289	-1.005187
C	-3.292596	3.152010	0.203705
H	2.303415	0.903808	1.381168
H	1.410153	-0.525728	-1.207206
H	-0.077106	2.889520	-0.569891
H	0.515290	2.508556	1.047670
H	1.412248	3.615936	0.023401
H	2.828930	2.751492	-1.928025
H	2.695431	1.058803	-2.402509
H	1.329108	2.146569	-2.626404
H	4.451020	0.957442	-0.544754
H	2.542072	-1.735580	1.240813
H	3.282250	-2.893272	0.133835
H	4.066876	-2.517359	1.651120
H	6.262165	-1.695509	0.596145
H	5.633112	-2.236260	-0.944465
H	6.182973	-0.567957	-0.762128
H	-1.801186	-1.745494	1.374935
H	-3.671578	-0.527798	2.432608
H	-4.911964	0.167437	1.393149
H	-4.545626	-1.550553	1.309442
H	-2.147224	0.821645	-1.106266
H	-4.863884	1.690169	0.036172
H	-4.144665	2.146829	-1.490695
H	-3.349099	-4.325815	-1.539979
H	-3.954242	4.014792	0.118556
H	-3.100132	2.980685	1.263538
H	-2.343292	3.414915	-0.266269

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	C13	1.425748
O1	C9	1.341036
O2	C9	1.209271
C3	C7	1.509070
C3	C6	1.508286
C3	C4	1.489942
C3	C5	1.525414
C4	C8	1.486387
C4	H21	1.087960
C4	C5	1.513132
C5	H22	1.084056
C5	C9	1.468745
C6	H24	1.087878
C6	H25	1.091630
C6	H23	1.091909
C7	H26	1.091740
C7	H27	1.089856
C7	H28	1.091397
C8	H29	1.086658
C8	C10	1.335385
C10	C11	1.497777
C10	C12	1.497876
C11	H31	1.093411
C11	H32	1.092587
C11	H30	1.088313
C12	H34	1.093157
C12	H35	1.089832
C12	H33	1.092741
C13	C14	1.519716
C13	C15	1.460988
C13	H36	1.096500
C14	C16	1.496420
C14	C17	1.331757
C15	C19	1.200464
C16	H37	1.092861
C16	H39	1.092583
C16	H38	1.087152
C17	H40	1.086524
C17	C18	1.496628
C18	H42	1.093185
C18	C20	1.526726
C18	H41	1.090480
C19	H43	1.067392
C20	H46	1.091409
C20	H44	1.090605
C20	H45	1.090706

Solvation input


CPCM Dielectric	-0.02514937Eh
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	-851.99702391	Eh
Nuclear Repulsion	1575.29164613	Eh
Electronic Energy	-2427.28867004	Eh
One Electron Energy	-4284.20513799	Eh
Two Electron Energy	1856.91646795	Eh
Potential Energy	-1699.97640492	Eh
Kinetic Energy	847.97938101	Eh
Virial Ratio	2.00473790
Dispersion correction	-0.021972819	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.67127	-5.53787	0.13340
y	11.17213	-11.22082	-0.04869
z	-1.56746	0.77976	-0.78770
μ [Debye]			2.03446

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-851.99702391	Eh
Final Single Point Energy	-852.01899673
CPCM Dielectric	-0.02514937	Eh
Nuclear Repulsion	1575.29164613	Eh
Dispersion correction	-0.021972819	Eh

Report data

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