Resmethrin_RR_CONF728_water

Title:	Resmethrin_RR_CONF728_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/445072
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_CONF728_water
O	1.637247	-1.854576	-0.005267
O	1.732988	0.049259	1.166280
O	-2.765954	-1.918626	-0.585536
C	4.498374	0.311524	-0.318827
C	3.476635	1.188276	-0.973306
C	3.153659	-0.267616	-0.734979
C	5.682116	-0.148293	-1.133148
C	4.828971	0.542714	1.134110
C	3.624639	1.680230	-2.365690
C	2.116785	-0.637125	0.244680
C	4.080287	2.890849	-2.697805
C	4.184713	3.319891	-4.129040
C	4.524086	3.909766	-1.694035
C	0.576365	-2.364679	0.822188
C	-0.757604	-1.892905	0.364562
C	-1.375424	-0.609771	0.538622
C	-1.651349	-2.637048	-0.327908
C	-2.588443	-0.680238	-0.056470
C	-3.718459	0.280177	-0.159113
C	-4.749244	0.036751	0.917446
C	-4.702324	0.756766	2.107682
C	-5.731438	-0.937648	0.759820
C	-5.617199	0.510318	3.122079
C	-6.646188	-1.188096	1.773686
C	-6.591302	-0.465716	2.958678
H	2.981152	1.871159	-0.288836
H	3.194237	-0.913388	-1.605381
H	6.128063	-1.042225	-0.693231
H	6.450958	0.626990	-1.156384
H	5.416412	-0.381934	-2.163644
H	5.111671	-0.388194	1.628711
H	4.011847	0.988249	1.695991
H	5.679657	1.222541	1.206906
H	3.338973	0.998725	-3.161697
H	3.602001	4.226485	-4.310390
H	5.218079	3.561359	-4.390157
H	3.833676	2.550643	-4.816422
H	3.908822	4.810880	-1.755777
H	4.488433	3.548688	-0.667672
H	5.549921	4.225471	-1.899158
H	0.757098	-2.116211	1.868596
H	0.643336	-3.447031	0.721210
H	-0.976940	0.251259	1.049487
H	-1.629243	-3.653440	-0.689489
H	-4.178912	0.209983	-1.147391
H	-3.316401	1.289488	-0.065077
H	-3.943348	1.518712	2.241230
H	-5.786444	-1.501872	-0.163621
H	-5.568900	1.081499	4.040208
H	-7.405005	-1.947743	1.636914
H	-7.305591	-0.659843	3.748047

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	C14	1.438874
O1	C10	1.332148
O2	C10	1.211515
O3	C18	1.358317
O3	C17	1.350869
C4	C5	1.496993
C4	C8	1.507902
C4	C6	1.522118
C4	C7	1.508574
C5	H26	1.086431
C5	C9	1.484135
C5	C6	1.510210
C6	H27	1.084559
C6	C10	1.473559
C7	H28	1.091563
C7	H30	1.089545
C7	H29	1.092118
C8	H31	1.091393
C8	H32	1.087154
C8	H33	1.091389
C9	C11	1.335483
C9	H34	1.086131
C11	C12	1.497804
C11	C13	1.497566
C12	H36	1.092856
C12	H37	1.089708
C12	H35	1.092865
C13	H40	1.092741
C13	H39	1.088609
C13	H38	1.092872
C14	H42	1.089113
C14	H41	1.090583
C14	C15	1.487100
C15	C17	1.353530
C15	C16	1.434723
C16	C18	1.352965
C16	H43	1.077564
C17	H44	1.079019
C18	C19	1.486563
C19	H46	1.090505
C19	H45	1.092537
C19	C20	1.510216
C20	C21	1.391864
C20	C22	1.392481
C21	C23	1.388068
C21	H47	1.083716
C22	C24	1.388314
C22	H48	1.083567
C23	H49	1.082378
C23	C25	1.388603
C24	H50	1.082392
C24	C25	1.388903
C25	H51	1.082126

Solvation input


CPCM Dielectric	-0.02918582Eh
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	-1079.73980676	Eh
Nuclear Repulsion	2038.59845804	Eh
Electronic Energy	-3118.33826480	Eh
One Electron Energy	-5516.74034891	Eh
Two Electron Energy	2398.40208411	Eh
Potential Energy	-2154.60334930	Eh
Kinetic Energy	1074.86354254	Eh
Virial Ratio	2.00453664
Dispersion correction	-0.022229058	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.38218	-27.78066	0.60153
y	15.77770	-15.91081	-0.13311
z	-8.69630	8.01705	-0.67925
μ [Debye]			2.33089

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73980676	Eh
Final Single Point Energy	-1079.76203582
CPCM Dielectric	-0.02918582	Eh
Nuclear Repulsion	2038.59845804	Eh
Dispersion correction	-0.022229058	Eh

Report data

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