Resmethrin_RS_CONF9_water

Title:	Resmethrin_RS_CONF9_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/404759
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_RS_CONF9_water
O	2.313016	1.363074	0.218396
O	2.067664	1.554416	-1.992104
O	-1.864970	1.989721	1.446056
C	4.112074	-1.032819	-0.253579
C	2.727493	-1.574392	-0.208450
C	3.057959	-0.408932	-1.151874
C	4.701850	-0.301535	0.926855
C	5.146473	-1.849592	-0.994264
C	1.836674	-1.430865	0.967456
C	2.441488	0.921878	-1.023891
C	0.507110	-1.536762	0.900372
C	-0.352260	-1.437474	2.121115
C	-0.207717	-1.733317	-0.406321
C	1.601603	2.589647	0.460976
C	0.138416	2.346440	0.557853
C	-0.813549	2.149473	-0.496653
C	-0.563221	2.233742	1.709842
C	-2.010314	1.933554	0.097490
C	-3.360011	1.613998	-0.438264
C	-3.627586	0.126679	-0.461624
C	-3.575038	-0.576742	-1.661278
C	-3.902825	-0.570862	0.712617
C	-3.794344	-1.948014	-1.691205
C	-4.115220	-1.942600	0.686890
C	-4.061566	-2.636122	-0.515845
H	2.572520	-2.494107	-0.768213
H	3.136971	-0.689275	-2.195758
H	5.227776	-1.016065	1.563107
H	5.433638	0.436295	0.593703
H	3.975232	0.209590	1.550826
H	5.589495	-2.595290	-0.331144
H	4.716623	-2.377324	-1.846373
H	5.953319	-1.215310	-1.366544
H	2.301425	-1.263484	1.934283
H	-1.084430	-0.632355	2.024308
H	0.231555	-1.257426	3.023680
H	-0.929903	-2.354430	2.267192
H	-1.256580	-1.987259	-0.254993
H	0.240240	-2.528534	-1.005871
H	-0.177695	-0.826064	-1.016737
H	1.844328	3.331136	-0.299911
H	1.987610	2.949010	1.413300
H	-0.631253	2.167588	-1.559033
H	-0.279518	2.314735	2.747712
H	-3.424840	2.011660	-1.451440
H	-4.123940	2.125742	0.152365
H	-3.363301	-0.045847	-2.581978
H	-3.956395	-0.040238	1.655895
H	-3.754091	-2.478358	-2.633985
H	-4.327091	-2.470275	1.608060
H	-4.229627	-3.705075	-0.535988

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	1.438553
O1	C10	1.324551
O2	C10	1.215436
O3	C18	1.357538
O3	C17	1.350437
C4	C5	1.487415
C4	C8	1.511858
C4	C6	1.518989
C4	C7	1.508654
C5	C9	1.482199
C5	H26	1.087762
C5	C6	1.535433
C6	C10	1.472233
C6	H27	1.083757
C7	H28	1.091773
C7	H30	1.085616
C7	H29	1.091282
C8	H33	1.091745
C8	H31	1.091816
C8	H32	1.090579
C9	H34	1.085709
C9	C11	1.335461
C11	C12	1.496191
C11	C13	1.502351
C12	H35	1.092548
C12	H37	1.093535
C12	H36	1.089899
C13	H40	1.093900
C13	H38	1.089725
C13	H39	1.092015
C14	H42	1.088607
C14	C15	1.486422
C14	H41	1.089803
C15	C17	1.353541
C15	C16	1.434230
C16	C18	1.353467
C16	H43	1.078059
C17	H44	1.078991
C18	C19	1.486886
C19	C20	1.511377
C19	H45	1.090350
C19	H46	1.092846
C20	C22	1.393256
C20	C21	1.391665
C21	C23	1.389020
C21	H47	1.083684
C22	H48	1.083607
C22	C24	1.388322
C23	H49	1.082460
C23	C25	1.387938
C24	H50	1.082536
C24	C25	1.389397
C25	H51	1.082271

Solvation input


CPCM Dielectric	-0.03017861Eh
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	-1079.73485957	Eh
Nuclear Repulsion	2262.09485736	Eh
Electronic Energy	-3341.82971693	Eh
One Electron Energy	-5963.83717715	Eh
Two Electron Energy	2622.00746023	Eh
Potential Energy	-2154.59499483	Eh
Kinetic Energy	1074.86013526	Eh
Virial Ratio	2.00453522
Dispersion correction	-0.030905194	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.79857	-10.78709	0.01148
y	-13.69242	13.16254	-0.52988
z	2.83881	-1.87614	0.96267
μ [Debye]			2.79325

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73485957	Eh
Final Single Point Energy	-1079.76576476
CPCM Dielectric	-0.03017861	Eh
Nuclear Repulsion	2262.09485736	Eh
Dispersion correction	-0.030905194	Eh

Report data

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