Bioresmethrin_CONF349_water

Title:	Bioresmethrin_CONF349_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454713
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C22H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

51
Bioresmethrin_CONF349_water
O	-1.489150	1.500315	-0.271608
O	-1.344215	0.936533	1.888800
O	2.820183	1.886326	0.572120
C	-2.166968	-1.891325	0.775967
C	-3.348203	-1.223956	1.386582
C	-2.525007	-0.471623	0.354745
C	-0.952908	-2.160959	1.629995
C	-2.384938	-2.939502	-0.288645
C	-4.743508	-1.629064	1.075651
C	-1.730398	0.696638	0.765172
C	-5.799902	-0.812651	1.108208
C	-7.180736	-1.309256	0.808320
C	-5.704290	0.645338	1.434914
C	-0.705289	2.683968	-0.039667
C	0.751765	2.386045	-0.062709
C	1.590533	2.300244	-1.221498
C	1.556834	2.122392	0.993166
C	2.833584	1.999314	-0.781823
C	4.120208	1.752351	-1.480625
C	4.482805	0.286704	-1.505837
C	5.354481	-0.251802	-0.565337
C	3.923472	-0.555031	-2.464076
C	5.668784	-1.605168	-0.586481
C	4.236260	-1.906264	-2.488824
C	5.112880	-2.435449	-1.549519
H	-3.186633	-0.871985	2.402670
H	-2.958359	-0.391854	-0.635492
H	-0.035874	-2.110005	1.040259
H	-0.855278	-1.474770	2.467950
H	-1.020638	-3.168737	2.044205
H	-2.574065	-3.915015	0.163739
H	-3.225329	-2.705485	-0.941699
H	-1.496412	-3.033427	-0.915355
H	-4.906212	-2.674370	0.828035
H	-7.618219	-0.762311	-0.030838
H	-7.847727	-1.151615	1.659550
H	-7.191718	-2.370818	0.562104
H	-6.341529	0.890525	2.288229
H	-6.066223	1.250188	0.599434
H	-4.692054	0.970249	1.669507
H	-1.003321	3.163710	0.892486
H	-0.969256	3.351238	-0.858090
H	1.297595	2.454846	-2.248295
H	1.385155	2.083633	2.057232
H	4.920311	2.326428	-1.006934
H	4.020439	2.127649	-2.499824
H	5.797338	0.391791	0.185428
H	3.241358	-0.146435	-3.200816
H	6.352581	-2.009976	0.148409
H	3.800471	-2.545751	-3.245694
H	5.363270	-3.488025	-1.571577

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	1.333795
O1	C14	1.438495
O2	C10	1.212117
O3	C17	1.352427
O3	C18	1.358715
C4	C8	1.509829
C4	C5	1.487800
C4	C6	1.523540
C4	C7	1.508644
C5	H26	1.087393
C5	C9	1.485822
C5	C6	1.519324
C6	C10	1.471288
C6	H27	1.083848
C7	H28	1.091483
C7	H29	1.087454
C7	H30	1.091684
C8	H33	1.091360
C8	H32	1.089725
C8	H31	1.091809
C9	H34	1.086486
C9	C11	1.335499
C11	C13	1.497201
C11	C12	1.497749
C12	H36	1.092850
C12	H37	1.089797
C12	H35	1.093035
C13	H40	1.088679
C13	H38	1.092857
C13	H39	1.093099
C14	H42	1.088459
C14	C15	1.487379
C14	H41	1.089901
C15	C17	1.353706
C15	C16	1.433069
C16	H43	1.078901
C16	C18	1.352423
C17	H44	1.078523
C18	C19	1.484829
C19	C20	1.510044
C19	H46	1.090674
C19	H45	1.092754
C20	C22	1.392693
C20	C21	1.390808
C21	C23	1.389544
C21	H47	1.083505
C22	C24	1.387184
C22	H48	1.083982
C23	H49	1.082364
C23	C25	1.387746
C24	C25	1.389530
C24	H50	1.082455
C25	H51	1.082173

Solvation input


CPCM Dielectric	-0.02924957Eh
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	-1079.73984491	Eh
Nuclear Repulsion	2084.92482805	Eh
Electronic Energy	-3164.66467296	Eh
One Electron Energy	-5609.49867751	Eh
Two Electron Energy	2444.83400455	Eh
Potential Energy	-2154.59868031	Eh
Kinetic Energy	1074.85883540	Eh
Virial Ratio	2.00454107
Dispersion correction	-0.022652978	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-24.39333	23.93651	-0.45682
y	-13.13587	13.17704	0.04117
z	1.45186	-2.70933	-1.25747
μ [Debye]			3.40223

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73984491	Eh
Final Single Point Energy	-1079.76249788
CPCM Dielectric	-0.02924957	Eh
Nuclear Repulsion	2084.92482805	Eh
Dispersion correction	-0.022652978	Eh

Report data

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