Resmethrin_RR_CONF577_water

Title:	Resmethrin_RR_CONF577_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/409139
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_CONF577_water
O	0.776924	-0.781162	-1.639863
O	0.959917	1.301217	-0.838989
O	-1.225295	-1.540006	1.960462
C	3.818363	0.167866	-0.081777
C	3.916018	1.148798	-1.211087
C	2.924715	0.012214	-1.303510
C	4.900469	-0.870816	0.082476
C	3.244010	0.630998	1.233325
C	5.065971	1.160306	-2.140556
C	1.478379	0.278709	-1.225378
C	5.898298	2.183303	-2.355673
C	7.026536	2.059080	-3.333869
C	5.808816	3.507572	-1.662271
C	-0.647461	-0.715187	-1.570333
C	-1.134338	-0.997340	-0.191854
C	-2.498022	-0.953161	0.244914
C	-0.408272	-1.360292	0.888684
C	-2.495121	-1.292112	1.556170
C	-3.572128	-1.456651	2.569755
C	-4.884258	-0.918548	2.071069
C	-5.120929	0.454374	2.061801
C	-5.869863	-1.772928	1.589095
C	-6.320075	0.961986	1.584227
C	-7.072962	-1.268259	1.110588
C	-7.301022	0.100353	1.106987
H	3.469925	2.114703	-0.996907
H	3.198250	-0.810076	-1.956107
H	4.533109	-1.723035	0.656825
H	5.747975	-0.446742	0.625459
H	5.271971	-1.248583	-0.869221
H	2.730209	-0.185789	1.745390
H	2.544914	1.458296	1.132643
H	4.052424	0.967291	1.885224
H	5.242865	0.240658	-2.691272
H	7.990914	2.208016	-2.841177
H	7.043573	1.084061	-3.820280
H	6.957536	2.823986	-4.111676
H	4.981329	3.576776	-0.959186
H	6.728898	3.709365	-1.107867
H	5.703948	4.319271	-2.386104
H	-1.003791	-1.474386	-2.268234
H	-1.014872	0.249306	-1.929246
H	-3.361513	-0.698215	-0.349417
H	0.644657	-1.522874	1.059974
H	-3.283052	-0.945280	3.492384
H	-3.677241	-2.515470	2.824509
H	-4.360158	1.131475	2.432918
H	-5.697316	-2.842737	1.590601
H	-6.489689	2.031006	1.586046
H	-7.832315	-1.946187	0.742535
H	-8.237935	0.495311	0.736250

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	1.427606
O1	C10	1.336848
O2	C10	1.209802
O3	C18	1.355493
O3	C17	1.359607
C4	C7	1.508904
C4	C6	1.521665
C4	C8	1.507934
C4	C5	1.499035
C5	H26	1.085285
C5	C9	1.478661
C5	C6	1.510975
C6	C10	1.472757
C6	H27	1.084834
C7	H29	1.092216
C7	H28	1.091379
C7	H30	1.089242
C8	H33	1.091604
C8	H31	1.092402
C8	H32	1.087793
C9	C11	1.336251
C9	H34	1.086431
C11	C13	1.497498
C11	C12	1.498406
C12	H36	1.089747
C12	H37	1.093081
C12	H35	1.093139
C13	H39	1.092994
C13	H38	1.088050
C13	H40	1.092605
C14	H42	1.092729
C14	H41	1.091064
C14	C15	1.488914
C15	C16	1.432603
C15	C17	1.351469
C16	H43	1.078816
C16	C18	1.354359
C17	H44	1.079089
C18	C19	1.488077
C19	H46	1.094096
C19	C20	1.503306
C19	H45	1.093759
C20	C21	1.393203
C20	C22	1.390569
C21	C23	1.386974
C21	H47	1.083959
C22	H48	1.083636
C22	C24	1.389643
C23	H49	1.082394
C23	C25	1.390117
C24	H50	1.082435
C24	C25	1.387488
C25	H51	1.082240

Solvation input


CPCM Dielectric	-0.03152335Eh
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	-1079.74065275	Eh
Nuclear Repulsion	2035.87021248	Eh
Electronic Energy	-3115.61086523	Eh
One Electron Energy	-5510.92303524	Eh
Two Electron Energy	2395.31217001	Eh
Potential Energy	-2154.58328412	Eh
Kinetic Energy	1074.84263137	Eh
Virial Ratio	2.00455697
Dispersion correction	-0.022564248	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.82177	-29.45295	0.36883
y	8.94100	-9.66176	-0.72076
z	-5.29429	5.00630	-0.28800
μ [Debye]			2.18428

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.74065275	Eh
Final Single Point Energy	-1079.763217
CPCM Dielectric	-0.03152335	Eh
Nuclear Repulsion	2035.87021248	Eh
Dispersion correction	-0.022564248	Eh

Report data

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