Resmethrin_RR_CONF833_water

Title:	Resmethrin_RR_CONF833_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/445041
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_CONF833_water
O	1.436602	-1.466871	0.942974
O	1.769395	-1.710966	-1.254952
O	-2.501157	-2.277396	-1.034996
C	2.117429	1.447170	-0.743141
C	3.356031	0.800707	-1.299687
C	2.673351	0.185570	-0.105058
C	2.233089	2.712592	0.069597
C	0.848354	1.379498	-1.557427
C	4.701818	1.389389	-1.135271
C	1.935328	-1.085564	-0.232485
C	5.571712	1.654394	-2.114935
C	6.926125	2.218781	-1.808412
C	5.310926	1.413653	-3.571083
C	0.550283	-2.597595	0.960362
C	-0.757520	-2.265693	0.337442
C	-1.686061	-1.256206	0.755298
C	-1.304731	-2.844216	-0.754024
C	-2.723689	-1.304415	-0.113308
C	-3.976765	-0.513384	-0.256747
C	-4.375050	0.131407	1.042705
C	-5.052346	-0.607254	2.010375
C	-4.056877	1.458023	1.311879
C	-5.408912	-0.030645	3.220179
C	-4.410466	2.038603	2.524225
C	-5.087904	1.296242	3.480881
H	3.190167	0.270343	-2.231359
H	3.141027	0.340322	0.861900
H	1.352105	2.840146	0.701322
H	2.296187	3.583119	-0.586351
H	3.107282	2.720373	0.719359
H	0.815922	0.524494	-2.230430
H	0.756820	2.277233	-2.171574
H	-0.030634	1.333097	-0.910247
H	5.004519	1.611975	-0.115843
H	7.715745	1.568071	-2.193617
H	7.066753	3.189737	-2.290385
H	7.087743	2.345779	-0.738237
H	5.940594	0.603710	-3.949025
H	4.276162	1.162962	-3.795963
H	5.569232	2.299908	-4.155474
H	0.434610	-2.829757	2.017984
H	1.011045	-3.460316	0.476670
H	-1.585259	-0.588649	1.596798
H	-0.977937	-3.642153	-1.402477
H	-4.777224	-1.169905	-0.607115
H	-3.845270	0.251672	-1.027979
H	-5.305757	-1.642164	1.811661
H	-3.531565	2.043872	0.566854
H	-5.940104	-0.616178	3.959432
H	-4.158095	3.073029	2.718613
H	-5.367552	1.747999	4.423697

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	1.332601
O1	C14	1.436802
O2	C10	1.210000
O3	C17	1.353390
O3	C18	1.358573
C4	C7	1.508381
C4	C6	1.519156
C4	C5	1.503926
C4	C8	1.509368
C5	C9	1.478080
C5	H26	1.084809
C5	C6	1.507177
C6	C10	1.475363
C6	H27	1.085208
C7	H29	1.091818
C7	H28	1.091549
C7	H30	1.089250
C8	H31	1.088585
C8	H32	1.091551
C8	H33	1.092527
C9	C11	1.336669
C9	H34	1.086465
C11	C13	1.498777
C11	C12	1.498974
C12	H37	1.089735
C12	H36	1.093083
C12	H35	1.093301
C13	H40	1.092558
C13	H39	1.088188
C13	H38	1.093311
C14	H41	1.088965
C14	C15	1.486115
C14	H42	1.091122
C15	C16	1.433826
C15	C17	1.351084
C16	H43	1.078849
C16	C18	1.354058
C17	H44	1.078883
C18	C19	1.488793
C19	C20	1.504314
C19	H46	1.094258
C19	H45	1.092937
C20	C22	1.390539
C20	C21	1.393103
C21	H47	1.083856
C21	C23	1.386810
C22	C24	1.389921
C22	H48	1.083621
C23	C25	1.389835
C23	H49	1.082363
C24	C25	1.387520
C24	H50	1.082365
C25	H51	1.082215

Solvation input


CPCM Dielectric	-0.03073852Eh
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	-1079.74021600	Eh
Nuclear Repulsion	2089.76085248	Eh
Electronic Energy	-3169.50106849	Eh
One Electron Energy	-5618.87824119	Eh
Two Electron Energy	2449.37717270	Eh
Potential Energy	-2154.59552275	Eh
Kinetic Energy	1074.85530675	Eh
Virial Ratio	2.00454471
Dispersion correction	-0.023256870	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.58221	-21.67383	-0.09162
y	18.51467	-17.67818	0.83649
z	-7.61760	8.41401	0.79641
μ [Debye]			2.94494

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.740216	Eh
Final Single Point Energy	-1079.76347287
CPCM Dielectric	-0.03073852	Eh
Nuclear Repulsion	2089.76085248	Eh
Dispersion correction	-0.023256870	Eh

Report data

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