Resmethrin_RR_CONF12_water

Title:	Resmethrin_RR_CONF12_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/405088
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_CONF12_water
O	1.716831	-2.081236	-1.089986
O	1.926337	-1.795418	1.117263
O	-2.109495	-2.908797	1.022877
C	3.563289	0.756617	0.415352
C	2.129208	1.166455	0.436518
C	2.551711	-0.038123	-0.390899
C	4.529711	1.564575	-0.417738
C	4.192867	0.203276	1.669583
C	1.669636	2.421977	-0.211332
C	2.053481	-1.370375	-0.009086
C	0.706116	2.550697	-1.127574
C	0.358706	3.892357	-1.696935
C	-0.095286	1.408628	-1.671357
C	0.986254	-3.302981	-0.892094
C	-0.365250	-3.012659	-0.345129
C	-1.320577	-2.088990	-0.877109
C	-0.900120	-3.475435	0.806992
C	-2.352229	-2.051341	-0.002085
C	-3.560335	-1.187393	0.080961
C	-3.205759	0.260062	0.345765
C	-3.861379	1.281861	-0.332755
C	-2.215546	0.599807	1.267186
C	-3.538479	2.613670	-0.099138
C	-1.888441	1.927272	1.499754
C	-2.549366	2.941384	0.816671
H	1.607293	0.906091	1.356099
H	2.593436	0.126929	-1.461298
H	4.078458	1.935541	-1.337988
H	5.395539	0.959721	-0.693174
H	4.895040	2.426055	0.144764
H	4.968077	-0.527988	1.434471
H	3.477756	-0.263869	2.340825
H	4.668765	1.017422	2.219194
H	2.177697	3.323938	0.121585
H	-0.682579	4.148908	-1.483737
H	0.991374	4.686216	-1.300724
H	0.458947	3.891323	-2.785382
H	0.023250	0.491654	-1.100992
H	-1.158285	1.660393	-1.682401
H	0.181673	1.199555	-2.708332
H	1.536688	-3.991700	-0.248912
H	0.931734	-3.743847	-1.886500
H	-1.233306	-1.503437	-1.779307
H	-0.550569	-4.178451	1.546717
H	-4.219671	-1.559597	0.869408
H	-4.128524	-1.255022	-0.848492
H	-4.627541	1.035449	-1.058423
H	-1.684947	-0.175944	1.806709
H	-4.057167	3.394238	-0.640745
H	-1.112130	2.169946	2.214098
H	-2.291222	3.977162	0.994913

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	1.336788
O1	C14	1.437207
O2	C10	1.210574
O3	C17	1.352876
O3	C18	1.358196
C4	C8	1.508526
C4	C6	1.518204
C4	C7	1.510234
C4	C5	1.491645
C5	H26	1.088951
C5	C9	1.485682
C5	C6	1.521228
C6	C10	1.472722
C6	H27	1.083853
C7	H30	1.091797
C7	H28	1.090002
C7	H29	1.091500
C8	H31	1.091318
C8	H32	1.086358
C8	H33	1.091506
C9	H34	1.087425
C9	C11	1.335829
C11	C12	1.498305
C11	C13	1.497420
C12	H36	1.089708
C12	H37	1.093054
C12	H35	1.093410
C13	H40	1.093497
C13	H38	1.086374
C13	H39	1.092463
C14	H42	1.089118
C14	H41	1.091327
C14	C15	1.486614
C15	C16	1.431369
C15	C17	1.351899
C16	H43	1.079097
C16	C18	1.353289
C17	H44	1.078708
C18	C19	1.487556
C19	C20	1.513595
C19	H46	1.091465
C19	H45	1.093119
C20	C22	1.394620
C20	C21	1.390791
C21	C23	1.390164
C21	H47	1.083659
C22	C24	1.386812
C22	H48	1.083702
C23	C25	1.387244
C23	H49	1.082433
C24	H50	1.082514
C24	C25	1.389909
C25	H51	1.082241

Solvation input


CPCM Dielectric	-0.02892002Eh
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	-1079.73617906	Eh
Nuclear Repulsion	2263.23095817	Eh
Electronic Energy	-3342.96713722	Eh
One Electron Energy	-5966.14857576	Eh
Two Electron Energy	2623.18143853	Eh
Potential Energy	-2154.59412770	Eh
Kinetic Energy	1074.85794864	Eh
Virial Ratio	2.00453849
Dispersion correction	-0.030338526	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.54191	-11.75254	-0.21062
y	19.05255	-18.47651	0.57604
z	-5.72501	4.40575	-1.31926
μ [Debye]			3.69796

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73617906	Eh
Final Single Point Energy	-1079.76651758
CPCM Dielectric	-0.02892002	Eh
Nuclear Repulsion	2263.23095817	Eh
Dispersion correction	-0.030338526	Eh

Report data

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