Resmethrin_RS_CONF92_water

Title:	Resmethrin_RS_CONF92_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/408900
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_CONF92_water
O	2.024977	0.958095	0.813446
O	2.617810	2.272404	-0.887238
O	-1.659484	3.197941	-0.411721
C	4.204598	-0.950007	-0.235548
C	2.874197	-1.445652	-0.689051
C	3.269336	0.009553	-0.955540
C	4.522175	-0.785387	1.230117
C	5.410022	-1.369735	-1.044466
C	1.799258	-1.849239	0.248075
C	2.617873	1.182992	-0.350694
C	0.541191	-2.129269	-0.104119
C	-0.464691	-2.582659	0.909205
C	0.018736	-1.991772	-1.500579
C	1.288787	2.031962	1.420129
C	-0.005303	2.253007	0.725445
C	-1.067495	1.302436	0.570623
C	-0.419455	3.377759	0.102917
C	-2.045551	1.926386	-0.126341
C	-3.391871	1.510920	-0.606626
C	-3.694090	0.081690	-0.248418
C	-4.078536	-0.255951	1.047171
C	-3.578249	-0.929178	-1.197004
C	-4.340912	-1.575550	1.386540
C	-3.842349	-2.251380	-0.861756
C	-4.223601	-2.578133	0.431572
H	2.901499	-2.025184	-1.607336
H	3.555175	0.219636	-1.979679
H	3.668160	-0.534395	1.852463
H	4.943249	-1.715348	1.616757
H	5.273389	-0.005949	1.369210
H	5.806400	-2.317767	-0.675688
H	5.166215	-1.499258	-2.099364
H	6.206640	-0.626836	-0.973870
H	2.069426	-1.958076	1.293844
H	-0.855429	-3.573071	0.661338
H	-1.328465	-1.912784	0.934480
H	-0.044473	-2.627114	1.913931
H	0.788347	-1.737657	-2.227404
H	-0.743810	-1.208983	-1.541158
H	-0.468411	-2.912921	-1.829844
H	1.885229	2.944607	1.455039
H	1.128087	1.698891	2.444392
H	-1.089709	0.291877	0.945944
H	0.035404	4.345012	-0.044391
H	-3.449598	1.641771	-1.690869
H	-4.150450	2.172410	-0.176696
H	-4.175108	0.521465	1.796186
H	-3.281660	-0.680289	-2.209014
H	-4.639311	-1.821259	2.397551
H	-3.746677	-3.025229	-1.612500
H	-4.427116	-3.607649	0.696034

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	1.436395
O1	C10	1.325642
O2	C10	1.214371
O3	C18	1.359169
O3	C17	1.354570
C4	C7	1.508684
C4	C8	1.511148
C4	C5	1.490401
C4	C6	1.521137
C5	H26	1.086209
C5	C9	1.482087
C5	C6	1.531265
C6	H27	1.083836
C6	C10	1.472142
C7	H30	1.091418
C7	H28	1.086118
C7	H29	1.091614
C8	H31	1.091731
C8	H32	1.090426
C8	H33	1.091551
C9	H34	1.085573
C9	C11	1.336110
C11	C13	1.497319
C11	C12	1.498061
C12	H36	1.093379
C12	H37	1.089970
C12	H35	1.093174
C13	H38	1.088646
C13	H39	1.093564
C13	H40	1.092814
C14	C15	1.485300
C14	H41	1.090817
C14	H42	1.088979
C15	C17	1.350604
C15	C16	1.433809
C16	C18	1.353391
C16	H43	1.078234
C17	H44	1.078969
C18	C19	1.488578
C19	H45	1.093635
C19	C20	1.504110
C19	H46	1.094464
C20	C22	1.391075
C20	C21	1.392965
C21	H47	1.083847
C21	C23	1.387571
C22	H48	1.083547
C22	C24	1.389373
C23	H49	1.082385
C23	C25	1.389568
C24	C25	1.387378
C24	H50	1.082410
C25	H51	1.082248

Solvation input


CPCM Dielectric	-0.03197629Eh
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	-1079.73624222	Eh
Nuclear Repulsion	2230.53054178	Eh
Electronic Energy	-3310.26678400	Eh
One Electron Energy	-5900.39568287	Eh
Two Electron Energy	2590.12889887	Eh
Potential Energy	-2154.60072241	Eh
Kinetic Energy	1074.86448019	Eh
Virial Ratio	2.00453244
Dispersion correction	-0.029267664	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.13501	-10.48006	-0.34506
y	-18.51356	17.16479	-1.34878
z	1.03603	-0.27388	0.76215
μ [Debye]			4.03429

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73624222	Eh
Final Single Point Energy	-1079.76550988
CPCM Dielectric	-0.03197629	Eh
Nuclear Repulsion	2230.53054178	Eh
Dispersion correction	-0.029267664	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License