Resmethrin_RR_CONF67_water

Title:	Resmethrin_RR_CONF67_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/415937
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_CONF67_water
O	1.731769	-2.033807	0.039695
O	1.180447	-1.244658	-1.980303
O	-2.597223	-2.476935	-0.392221
C	1.086060	1.381878	-0.191068
C	2.166901	1.446247	-1.217708
C	2.079745	0.230373	-0.326490
C	1.209311	2.199591	1.070859
C	-0.344856	1.209276	-0.640533
C	3.323015	2.373659	-1.105553
C	1.626934	-1.060785	-0.869652
C	4.528591	2.148734	-1.634625
C	5.636477	3.148690	-1.509438
C	4.876888	0.900741	-2.385654
C	0.980031	-3.239163	-0.195914
C	-0.464112	-2.947370	0.000592
C	-1.077260	-2.507618	1.218473
C	-1.435017	-2.901132	-0.940016
C	-2.367570	-2.229206	0.923655
C	-3.469005	-1.622572	1.717294
C	-3.430500	-0.116136	1.606416
C	-2.714114	0.634678	2.534548
C	-4.047217	0.539439	0.544414
C	-2.618161	2.013931	2.408985
C	-3.952296	1.919140	0.415971
C	-3.237416	2.660610	1.347274
H	1.825662	1.264245	-2.234083
H	2.797698	0.157483	0.483049
H	0.612696	1.757008	1.870963
H	0.838650	3.213894	0.908682
H	2.236835	2.272838	1.427040
H	-0.925614	0.664007	0.107217
H	-0.437718	0.683081	-1.588389
H	-0.808443	2.189335	-0.768645
H	3.156053	3.309112	-0.578997
H	5.984222	3.473828	-2.493261
H	5.331327	4.032931	-0.950105
H	6.502680	2.711594	-1.006149
H	4.052663	0.192279	-2.450400
H	5.193798	1.139800	-3.404090
H	5.721566	0.391321	-1.914488
H	1.353296	-3.944363	0.544632
H	1.183519	-3.648146	-1.186063
H	-0.607497	-2.399673	2.183879
H	-1.450124	-3.139321	-1.992081
H	-3.348217	-1.920490	2.759340
H	-4.434078	-2.007938	1.381922
H	-2.227061	0.134493	3.363597
H	-4.607882	-0.030538	-0.187087
H	-2.060624	2.582991	3.141882
H	-4.438139	2.415994	-0.413933
H	-3.164267	3.735711	1.247022

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	1.335917
O1	C14	1.439967
O2	C10	1.211076
O3	C18	1.358543
O3	C17	1.353050
C4	C7	1.508743
C4	C5	1.492096
C4	C6	1.526995
C4	C8	1.509745
C5	H26	1.087468
C5	C9	1.486362
C5	C6	1.510038
C6	C10	1.472125
C6	H27	1.084492
C7	H28	1.091786
C7	H30	1.089970
C7	H29	1.092017
C8	H33	1.091715
C8	H32	1.088088
C8	H31	1.092579
C9	C11	1.335635
C9	H34	1.086375
C11	C12	1.497663
C11	C13	1.497612
C12	H36	1.089886
C12	H35	1.092954
C12	H37	1.093005
C13	H39	1.093066
C13	H40	1.093155
C13	H38	1.088787
C14	H41	1.088596
C14	H42	1.090445
C14	C15	1.486374
C15	C16	1.432678
C15	C17	1.352604
C16	H43	1.079045
C16	C18	1.352528
C17	H44	1.078797
C18	C19	1.486952
C19	C20	1.511002
C19	H46	1.091947
C19	H45	1.090507
C20	C22	1.392109
C20	C21	1.392250
C21	H47	1.083849
C21	C23	1.388277
C22	C24	1.388914
C22	H48	1.083657
C23	H49	1.082504
C23	C25	1.388849
C24	H50	1.082427
C24	C25	1.388581
C25	H51	1.082240

Solvation input


CPCM Dielectric	-0.02944240Eh
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	-1079.73823368	Eh
Nuclear Repulsion	2207.61943056	Eh
Electronic Energy	-3287.35766425	Eh
One Electron Energy	-5855.00776239	Eh
Two Electron Energy	2567.65009815	Eh
Potential Energy	-2154.59525319	Eh
Kinetic Energy	1074.85701951	Eh
Virial Ratio	2.00454127
Dispersion correction	-0.028168158	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.88644	-16.60268	0.28376
y	17.84413	-17.66258	0.18156
z	-1.25667	2.53224	1.27557
μ [Debye]			3.35340

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73823368	Eh
Final Single Point Energy	-1079.76640184
CPCM Dielectric	-0.0294424	Eh
Nuclear Repulsion	2207.61943056	Eh
Dispersion correction	-0.028168158	Eh

Report data

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