Resmethrin_RS_CONF35_water

Title:	Resmethrin_RS_CONF35_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/444879
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_CONF35_water
O	2.409397	2.179819	-0.238966
O	1.695251	0.722940	1.293186
O	-1.670727	1.705797	-1.300140
C	4.066933	-1.075676	0.473753
C	3.035588	-1.336492	-0.568394
C	3.441650	0.109183	-0.232796
C	3.804397	-1.363214	1.931815
C	5.504156	-1.337716	0.086311
C	1.676361	-1.840465	-0.258633
C	2.439623	0.992518	0.378330
C	0.645485	-1.791561	-1.107108
C	-0.699395	-2.330520	-0.731969
C	0.732322	-1.197652	-2.479975
C	1.388480	3.096995	0.170525
C	0.025671	2.606313	-0.185730
C	-1.118742	2.547294	0.670327
C	-0.371766	2.084732	-1.369350
C	-2.120892	1.997215	-0.054591
C	-3.520857	1.629269	0.277084
C	-3.693312	0.138673	0.451377
C	-3.222106	-0.489803	1.602258
C	-4.301828	-0.632071	-0.532960
C	-3.368497	-1.858464	1.770978
C	-4.446247	-2.004848	-0.368735
C	-3.982201	-2.621263	0.784272
H	3.424663	-1.645176	-1.534128
H	4.062873	0.594278	-0.976317
H	4.368344	-0.675221	2.563996
H	2.760998	-1.298554	2.223330
H	4.146013	-2.373361	2.164631
H	6.186315	-0.736971	0.690702
H	5.756780	-2.387781	0.244788
H	5.693302	-1.104815	-0.962122
H	1.518539	-2.292979	0.715093
H	-1.444578	-1.530249	-0.742626
H	-0.700723	-2.782412	0.259235
H	-1.042833	-3.080315	-1.449302
H	1.613375	-0.574695	-2.625552
H	-0.149517	-0.590432	-2.693310
H	0.752486	-1.984257	-3.239624
H	1.631433	4.022924	-0.349123
H	1.454452	3.295214	1.241817
H	-1.177047	2.869726	1.698250
H	0.132694	1.922582	-2.308825
H	-4.199494	1.993072	-0.498380
H	-3.789185	2.145355	1.200207
H	-2.740333	0.099778	2.374043
H	-4.672329	-0.155895	-1.432998
H	-3.002088	-2.331709	2.672906
H	-4.923766	-2.591440	-1.143075
H	-4.096354	-3.689518	0.915039

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	1.338526
O1	C14	1.432189
O2	C10	1.209844
O3	C17	1.354873
O3	C18	1.356085
C4	C6	1.514622
C4	C8	1.511419
C4	C7	1.509155
C4	C5	1.489217
C5	C9	1.482376
C5	H26	1.085959
C5	C6	1.538665
C6	C10	1.468950
C6	H27	1.083540
C7	H30	1.091468
C7	H29	1.085285
C7	H28	1.091340
C8	H33	1.090519
C8	H32	1.091591
C8	H31	1.091569
C9	C11	1.336041
C9	H34	1.085274
C11	C13	1.498343
C11	C12	1.496632
C12	H37	1.093027
C12	H35	1.093547
C12	H36	1.089355
C13	H40	1.093719
C13	H38	1.088817
C13	H39	1.091727
C14	H41	1.089222
C14	H42	1.091471
C14	C15	1.491622
C15	C17	1.353129
C15	C16	1.430384
C16	H43	1.078883
C16	C18	1.353661
C17	H44	1.078604
C18	C19	1.485023
C19	H46	1.091101
C19	C20	1.510627
C19	H45	1.092815
C20	C21	1.393393
C20	C22	1.390416
C21	H47	1.084142
C21	C23	1.386770
C22	C24	1.390088
C22	H48	1.083551
C23	H49	1.082447
C23	C25	1.389994
C24	C25	1.387347
C24	H50	1.082459
C25	H51	1.082266

Solvation input


CPCM Dielectric	-0.03319265Eh
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	-1079.73650202	Eh
Nuclear Repulsion	2242.36814738	Eh
Electronic Energy	-3322.10464941	Eh
One Electron Energy	-5925.33966774	Eh
Two Electron Energy	2603.23501834	Eh
Potential Energy	-2154.61221161	Eh
Kinetic Energy	1074.87570959	Eh
Virial Ratio	2.00452219
Dispersion correction	-0.028628232	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.77463	-10.39396	0.38067
y	-14.07858	14.38377	0.30519
z	-1.19041	0.51871	-0.67170
μ [Debye]			2.11021

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73650202	Eh
Final Single Point Energy	-1079.76513025
CPCM Dielectric	-0.03319265	Eh
Nuclear Repulsion	2242.36814738	Eh
Dispersion correction	-0.028628232	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License