Resmethrin_RR_CONF631_water

Title:	Resmethrin_RR_CONF631_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/463233
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C22H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

51
Resmethrin_RR_CONF631_water
O	1.408378	-1.992276	-1.003091
O	0.623330	-0.040733	-1.763633
O	-1.676076	-1.508543	1.809484
C	3.099246	0.962759	-0.042322
C	3.360459	1.123402	-1.509825
C	2.885307	-0.210174	-0.989883
C	4.273129	0.836085	0.896131
C	1.922557	1.682019	0.567733
C	4.733678	1.235729	-2.060752
C	1.531157	-0.695916	-1.305643
C	5.304558	2.369402	-2.477897
C	6.693884	2.378046	-3.039387
C	4.636387	3.708857	-2.426027
C	0.135229	-2.605497	-1.191308
C	-0.806996	-2.266987	-0.089102
C	-2.193466	-2.620358	-0.033793
C	-0.548765	-1.597681	1.056916
C	-2.669884	-2.137329	1.137592
C	-4.021241	-2.134913	1.751236
C	-4.612879	-0.746684	1.815956
C	-4.938163	-0.069102	0.642392
C	-4.830901	-0.116948	3.035644
C	-5.476300	1.207994	0.688931
C	-5.369867	1.163612	3.085991
C	-5.694189	1.829710	1.913132
H	2.600455	1.697828	-2.031338
H	3.633558	-0.991688	-0.909608
H	4.658017	1.823981	1.157737
H	5.095025	0.264481	0.466173
H	3.973854	0.341841	1.822133
H	1.117915	1.866786	-0.140650
H	2.247902	2.651836	0.949085
H	1.510833	1.121596	1.409844
H	5.311455	0.317841	-2.122403
H	6.699794	2.761101	-4.063106
H	7.346301	3.037281	-2.461149
H	7.140610	1.384035	-3.049172
H	5.230032	4.406419	-1.829713
H	4.563433	4.145682	-3.425275
H	3.635641	3.679197	-1.998828
H	0.335452	-3.677124	-1.209536
H	-0.287695	-2.340718	-2.162811
H	-2.758921	-3.160169	-0.777278
H	0.338823	-1.142386	1.468504
H	-3.982662	-2.567623	2.754244
H	-4.658318	-2.786835	1.150957
H	-4.769357	-0.546839	-0.316095
H	-4.580210	-0.631993	3.955451
H	-5.727851	1.719617	-0.231237
H	-5.535804	1.639210	4.044090
H	-6.114868	2.826097	1.950391

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	1.336848
O1	C14	1.425614
O2	C10	1.209615
O3	C17	1.358357
O3	C18	1.354424
C4	C7	1.508225
C4	C5	1.499201
C4	C6	1.522962
C4	C8	1.508012
C5	C9	1.483869
C5	C6	1.508156
C5	H26	1.086070
C6	H27	1.084937
C6	C10	1.472879
C7	H30	1.091477
C7	H29	1.089545
C7	H28	1.092023
C8	H31	1.087839
C8	H32	1.091707
C8	H33	1.092127
C9	H34	1.086345
C9	C11	1.336087
C11	C12	1.498523
C11	C13	1.497759
C12	H37	1.089825
C12	H36	1.092977
C12	H35	1.093054
C13	H39	1.092994
C13	H40	1.088518
C13	H38	1.092976
C14	H42	1.092150
C14	H41	1.090324
C14	C15	1.489038
C15	C17	1.352040
C15	C16	1.431862
C16	H43	1.078844
C16	C18	1.353674
C17	H44	1.079125
C18	C19	1.484160
C19	H45	1.093047
C19	H46	1.091423
C19	C20	1.510432
C20	C21	1.393621
C20	C22	1.389870
C21	H47	1.084170
C21	C23	1.386626
C22	C24	1.390271
C22	H48	1.083588
C23	C25	1.390207
C23	H49	1.082472
C24	C25	1.387253
C24	H50	1.082443
C25	H51	1.082195

Solvation input


CPCM Dielectric	-0.03337457Eh
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	-1079.74007664	Eh
Nuclear Repulsion	2063.83242485	Eh
Electronic Energy	-3143.57250148	Eh
One Electron Energy	-5567.24258449	Eh
Two Electron Energy	2423.67008301	Eh
Potential Energy	-2154.58986348	Eh
Kinetic Energy	1074.84978684	Eh
Virial Ratio	2.00454974
Dispersion correction	-0.022901981	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	25.22397	-24.57151	0.65245
y	16.61852	-17.16734	-0.54882
z	-4.99066	5.24613	0.25547
μ [Debye]			2.26229

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.74007664	Eh
Final Single Point Energy	-1079.76297862
CPCM Dielectric	-0.03337457	Eh
Nuclear Repulsion	2063.83242485	Eh
Dispersion correction	-0.022901981	Eh

Report data

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