Resmethrin_RR_CONF639_water

Title:	Resmethrin_RR_CONF639_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/409128
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_CONF639_water
O	1.438035	-2.021632	-0.983732
O	0.593829	-0.094932	-1.744152
O	-1.645422	-1.591029	1.829923
C	3.037853	1.000411	-0.040515
C	3.303884	1.140737	-1.509042
C	2.859059	-0.194716	-0.966616
C	4.210109	0.922968	0.905286
C	1.838165	1.697006	0.551208
C	4.676754	1.272230	-2.056277
C	1.520316	-0.720979	-1.282909
C	5.226321	2.410322	-2.488855
C	6.614707	2.435854	-3.052076
C	4.531243	3.736574	-2.456724
C	0.181345	-2.669293	-1.166227
C	-0.771671	-2.331090	-0.073056
C	-2.170422	-2.634497	-0.050489
C	-0.509509	-1.701485	1.094753
C	-2.649412	-2.164921	1.125619
C	-4.010302	-2.129753	1.716058
C	-4.566313	-0.727442	1.795874
C	-4.801064	0.001399	0.631540
C	-4.852478	-0.140451	3.022924
C	-5.318710	1.286259	0.693651
C	-5.372592	1.147159	3.088835
C	-5.608072	1.863754	1.924855
H	2.533221	1.686152	-2.045804
H	3.626449	-0.955567	-0.869927
H	3.918678	0.445118	1.842334
H	4.571218	1.925685	1.143632
H	5.046498	0.360229	0.492076
H	1.423959	1.128117	1.386338
H	1.041246	1.866467	-0.169727
H	2.137953	2.672972	0.937736
H	5.271652	0.364562	-2.104643
H	7.078049	1.449421	-3.048992
H	6.612524	2.804541	-4.081071
H	7.256492	3.113928	-2.483967
H	4.423775	4.143557	-3.465530
H	3.542194	3.697309	-2.003468
H	5.124439	4.462915	-1.895480
H	0.408559	-3.735725	-1.165569
H	-0.244862	-2.431642	-2.143238
H	-2.741646	-3.132217	-0.818561
H	0.387591	-1.291163	1.531770
H	-4.002595	-2.580204	2.711907
H	-4.656136	-2.752881	1.094610
H	-4.578522	-0.442245	-0.332336
H	-4.671407	-0.695214	3.935892
H	-5.499335	1.838089	-0.219885
H	-5.592829	1.588798	4.052223
H	-6.013664	2.865873	1.973974

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	1.337152
O1	C14	1.425496
O2	C10	1.209569
O3	C18	1.354028
O3	C17	1.357562
C4	C7	1.508218
C4	C5	1.499011
C4	C6	1.522484
C4	C8	1.508188
C5	C9	1.483755
C5	C6	1.508486
C5	H26	1.086054
C6	H27	1.084956
C6	C10	1.472830
C7	H28	1.091481
C7	H30	1.089479
C7	H29	1.092085
C8	H32	1.087908
C8	H33	1.091690
C8	H31	1.092082
C9	H34	1.086326
C9	C11	1.335815
C11	C13	1.497702
C11	C12	1.498494
C12	H35	1.089837
C12	H36	1.093053
C12	H37	1.092895
C13	H38	1.093103
C13	H39	1.088669
C13	H40	1.092908
C14	H42	1.092099
C14	H41	1.090369
C14	C15	1.489175
C15	C16	1.431457
C15	C17	1.352372
C16	H43	1.078868
C16	C18	1.353944
C17	H44	1.078952
C18	C19	1.483872
C19	H46	1.091599
C19	H45	1.093015
C19	C20	1.510627
C20	C21	1.393553
C20	C22	1.390000
C21	H47	1.084160
C21	C23	1.386608
C22	C24	1.390253
C22	H48	1.083540
C23	C25	1.390358
C23	H49	1.082446
C24	C25	1.387014
C24	H50	1.082435
C25	H51	1.082201

Solvation input


CPCM Dielectric	-0.03315027Eh
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	-1079.73993172	Eh
Nuclear Repulsion	2067.42949561	Eh
Electronic Energy	-3147.16942733	Eh
One Electron Energy	-5574.46806348	Eh
Two Electron Energy	2427.29863614	Eh
Potential Energy	-2154.59474734	Eh
Kinetic Energy	1074.85481561	Eh
Virial Ratio	2.00454491
Dispersion correction	-0.022929872	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.69029	-24.03803	0.65225
y	17.11332	-17.61948	-0.50616
z	-5.16919	5.41273	0.24354
μ [Debye]			2.18794

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73993172	Eh
Final Single Point Energy	-1079.76286159
CPCM Dielectric	-0.03315027	Eh
Nuclear Repulsion	2067.42949561	Eh
Dispersion correction	-0.022929872	Eh

Report data

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