Resmethrin_RR_CONF6_water

Title:	Resmethrin_RR_CONF6_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/445102
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_CONF6_water
O	1.914492	-2.244989	-0.801404
O	1.957082	-1.711437	1.370985
O	-2.306137	-2.031889	-1.023222
C	3.573687	0.814225	0.495618
C	2.123833	1.138567	0.381933
C	2.667889	-0.124259	-0.277195
C	4.553223	1.580090	-0.362092
C	4.145873	0.429366	1.837754
C	1.615166	2.253399	-0.457471
C	2.169533	-1.417189	0.215001
C	0.580349	2.176203	-1.298856
C	0.142339	3.361361	-2.102938
C	-0.212826	0.923756	-1.522606
C	1.056640	-3.377883	-0.554761
C	-0.348982	-2.903894	-0.436336
C	-1.044558	-2.478564	0.742291
C	-1.169800	-2.609205	-1.472139
C	-2.220284	-1.951177	0.330572
C	-3.296267	-1.218160	1.045088
C	-3.101865	0.274960	0.905266
C	-2.073122	0.910211	1.598966
C	-3.900048	1.028189	0.052435
C	-1.849528	2.269847	1.446506
C	-3.679135	2.392287	-0.102677
C	-2.653649	3.016806	0.592592
H	1.547987	0.941870	1.284976
H	2.769301	-0.071545	-1.354870
H	4.834802	2.518208	0.120038
H	4.149520	1.819249	-1.345999
H	5.465085	0.999117	-0.511352
H	3.410345	-0.002173	2.511546
H	4.551285	1.318297	2.324769
H	4.965026	-0.283372	1.726646
H	2.127939	3.206190	-0.353047
H	0.774006	4.232898	-1.932899
H	0.158202	3.134638	-3.172137
H	-0.888134	3.635904	-1.861975
H	-1.278400	1.152730	-1.591641
H	0.063674	0.452488	-2.470048
H	-0.081009	0.188109	-0.732366
H	1.382169	-3.934097	0.324043
H	1.187037	-4.015803	-1.426551
H	-0.706399	-2.547430	1.763606
H	-1.079861	-2.746236	-2.538729
H	-3.258888	-1.503410	2.097486
H	-4.278939	-1.508679	0.667560
H	-1.438045	0.333161	2.261759
H	-4.702068	0.547709	-0.495242
H	-1.046534	2.747921	1.992761
H	-4.309767	2.965926	-0.769721
H	-2.480714	4.078341	0.471704

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	1.335432
O1	C14	1.442287
O2	C10	1.211617
O3	C18	1.358913
O3	C17	1.351326
C4	C8	1.508921
C4	C6	1.516068
C4	C5	1.490033
C4	C7	1.510532
C5	H26	1.088933
C5	C9	1.485325
C5	C6	1.524853
C6	C10	1.470471
C6	H27	1.083719
C7	H28	1.091697
C7	H29	1.090067
C7	H30	1.091467
C8	H33	1.091491
C8	H31	1.086841
C8	H32	1.091669
C9	H34	1.087038
C9	C11	1.335939
C11	C12	1.497665
C11	C13	1.499271
C12	H35	1.089722
C12	H36	1.093088
C12	H37	1.093303
C13	H39	1.093706
C13	H38	1.092082
C13	H40	1.087673
C14	H41	1.089789
C14	H42	1.088101
C14	C15	1.488107
C15	C17	1.354057
C15	C16	1.433141
C16	H43	1.078044
C16	C18	1.352768
C17	H44	1.079111
C18	C19	1.485122
C19	H46	1.092050
C19	C20	1.512200
C19	H45	1.091012
C20	C22	1.389882
C20	C21	1.393942
C21	H47	1.084253
C21	C23	1.386307
C22	C24	1.390549
C22	H48	1.083535
C23	H49	1.082473
C23	C25	1.390585
C24	H50	1.082454
C24	C25	1.387460
C25	H51	1.082302

Solvation input


CPCM Dielectric	-0.02777042Eh
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	-1079.73746010	Eh
Nuclear Repulsion	2280.91642967	Eh
Electronic Energy	-3360.65388977	Eh
One Electron Energy	-6001.58854690	Eh
Two Electron Energy	2640.93465713	Eh
Potential Energy	-2154.59873007	Eh
Kinetic Energy	1074.86126997	Eh
Virial Ratio	2.00453658
Dispersion correction	-0.031319812	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.99266	-11.17066	-0.17800
y	16.48449	-16.12856	0.35593
z	-3.00387	2.10805	-0.89582
μ [Debye]			2.49155

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.7374601	Eh
Final Single Point Energy	-1079.76877991
CPCM Dielectric	-0.02777042	Eh
Nuclear Repulsion	2280.91642967	Eh
Dispersion correction	-0.031319812	Eh

Report data

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