Resmethrin_RR_CONF1092_water

Title:	Resmethrin_RR_CONF1092_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/409239
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_CONF1092_water
O	1.271731	0.212484	0.142746
O	2.845713	1.405666	1.185067
O	-3.089752	0.255029	-0.374530
C	4.779348	-0.636634	-0.249860
C	4.754607	0.660866	-0.978462
C	3.441517	-0.024087	-0.642424
C	5.148361	-1.888960	-1.007829
C	5.224668	-0.660703	1.191021
C	5.193509	0.787228	-2.392154
C	2.532315	0.607282	0.328194
C	4.653424	1.612803	-3.292273
C	5.182724	1.696542	-4.691041
C	3.490711	2.508807	-2.995374
C	0.263520	0.836550	0.956730
C	-1.061600	0.329792	0.524174
C	-1.656055	-0.940323	0.818026
C	-1.979895	1.005857	-0.204193
C	-2.886079	-0.931606	0.254212
C	-4.019837	-1.889888	0.282093
C	-5.130637	-1.393490	1.178196
C	-6.315639	-0.897947	0.646470
C	-4.961856	-1.393843	2.561276
C	-7.317857	-0.416201	1.480901
C	-5.959761	-0.914773	3.396340
C	-7.142584	-0.422598	2.857151
H	4.957303	1.527566	-0.353483
H	2.938020	-0.521202	-1.463484
H	4.741772	-2.770973	-0.510056
H	6.232928	-2.006229	-1.052077
H	4.771960	-1.884253	-2.030566
H	4.715040	-1.447418	1.750454
H	5.058859	0.283010	1.706265
H	6.295517	-0.869153	1.235727
H	6.039210	0.175296	-2.694425
H	5.536820	2.705837	-4.915461
H	6.006816	1.004057	-4.860744
H	4.398259	1.476174	-5.419390
H	3.179113	2.481484	-1.952742
H	3.731912	3.545079	-3.244647
H	2.628886	2.238349	-3.611072
H	0.311120	1.920527	0.838762
H	0.440708	0.600603	2.007539
H	-1.225087	-1.745063	1.392940
H	-1.979449	1.989583	-0.647817
H	-3.640381	-2.845910	0.645762
H	-4.402375	-2.059791	-0.727243
H	-6.459215	-0.890687	-0.427481
H	-4.039745	-1.773406	2.986628
H	-8.235790	-0.033832	1.053275
H	-5.815515	-0.925362	4.469084
H	-7.922118	-0.047344	3.507387

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	1.333915
O1	C14	1.438234
O2	C10	1.212381
O3	C17	1.350755
O3	C18	1.358272
C4	C5	1.488281
C4	C8	1.508319
C4	C7	1.509638
C4	C6	1.522863
C5	H26	1.087591
C5	C9	1.485640
C5	C6	1.518647
C6	C10	1.472201
C6	H27	1.083869
C7	H28	1.091348
C7	H29	1.091785
C7	H30	1.089812
C8	H32	1.087917
C8	H33	1.091864
C8	H31	1.091607
C9	C11	1.335470
C9	H34	1.086756
C11	C12	1.497906
C11	C13	1.497623
C12	H35	1.092897
C12	H36	1.089707
C12	H37	1.092904
C13	H39	1.092783
C13	H38	1.088541
C13	H40	1.093149
C14	H42	1.091451
C14	C15	1.483190
C14	H41	1.091416
C15	C17	1.353088
C15	C16	1.432801
C16	C18	1.353115
C16	H43	1.078826
C17	H44	1.079129
C18	C19	1.484752
C19	C20	1.511055
C19	H45	1.090972
C19	H46	1.092685
C20	C22	1.393340
C20	C21	1.390153
C21	H47	1.083530
C21	C23	1.390250
C22	H48	1.084104
C22	C24	1.386598
C23	C25	1.387381
C23	H49	1.082438
C24	H50	1.082450
C24	C25	1.389975
C25	H51	1.082264

Solvation input


CPCM Dielectric	-0.03066376Eh
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	-1079.74051516	Eh
Nuclear Repulsion	2012.26956576	Eh
Electronic Energy	-3092.01008092	Eh
One Electron Energy	-5463.59530747	Eh
Two Electron Energy	2371.58522655	Eh
Potential Energy	-2154.59416126	Eh
Kinetic Energy	1074.85364609	Eh
Virial Ratio	2.00454654
Dispersion correction	-0.021813724	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.55501	-26.81405	-0.25904
y	0.02499	-0.81784	-0.79285
z	-11.76444	11.01249	-0.75195
μ [Debye]			2.85445

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.74051516	Eh
Final Single Point Energy	-1079.76232889
CPCM Dielectric	-0.03066376	Eh
Nuclear Repulsion	2012.26956576	Eh
Dispersion correction	-0.021813724	Eh

Report data

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