Resmethrin_RR_CONF82_water

Title:	Resmethrin_RR_CONF82_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/404937
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_CONF82_water
O	1.698002	-2.143836	0.012270
O	1.195263	-1.182760	-1.946793
O	-2.380317	-2.709875	1.398864
C	1.756333	1.309194	-0.027843
C	2.742128	1.231179	-1.160553
C	2.483413	0.005563	-0.316160
C	2.126641	2.011560	1.255661
C	0.288243	1.435931	-0.358323
C	4.074970	1.862988	-1.101282
C	1.734952	-1.141144	-0.863539
C	4.689748	2.529791	-2.083840
C	6.066851	3.089019	-1.881894
C	4.116772	2.774037	-3.446736
C	0.830477	-3.262410	-0.256777
C	-0.564874	-2.935614	0.139111
C	-1.551465	-2.191562	-0.589623
C	-1.130602	-3.218779	1.335677
C	-2.628855	-2.080270	0.220818
C	-3.917457	-1.353462	0.091012
C	-3.899772	-0.082539	0.907854
C	-4.404431	-0.053795	2.203866
C	-3.319306	1.070745	0.386133
C	-4.330616	1.106666	2.964774
C	-3.244224	2.231000	1.143167
C	-3.749498	2.251427	2.437293
H	2.278980	1.202741	-2.140721
H	3.241999	-0.257472	0.413362
H	1.495481	1.660332	2.074075
H	1.971729	3.088157	1.160439
H	3.162573	1.847886	1.549070
H	0.026992	1.019151	-1.329082
H	0.001096	2.489223	-0.368609
H	-0.322196	0.938471	0.398354
H	4.610614	1.750591	-0.162850
H	6.075221	4.173013	-2.021872
H	6.458088	2.873496	-0.887890
H	6.766294	2.679555	-2.615605
H	4.188048	3.833394	-3.705407
H	4.689366	2.234978	-4.206408
H	3.073667	2.480640	-3.548049
H	1.223056	-4.071953	0.355779
H	0.902856	-3.564459	-1.301390
H	-1.469495	-1.790900	-1.586811
H	-0.777672	-3.759803	2.200153
H	-4.749791	-1.991151	0.398316
H	-4.064728	-1.118717	-0.963743
H	-4.861739	-0.942545	2.622352
H	-2.919697	1.058438	-0.621611
H	-4.727460	1.115427	3.971822
H	-2.790672	3.119280	0.722199
H	-3.692000	3.155153	3.029959

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	1.440900
O1	C10	1.331840
O2	C10	1.210965
O3	C17	1.350838
O3	C18	1.358663
C4	C5	1.503632
C4	C6	1.520272
C4	C7	1.509248
C4	C8	1.510155
C5	H26	1.084456
C5	C6	1.510651
C5	C9	1.476199
C6	C10	1.474705
C6	H27	1.084824
C7	H30	1.089051
C7	H29	1.091845
C7	H28	1.091570
C8	H32	1.091780
C8	H31	1.088270
C8	H33	1.092091
C9	C11	1.337161
C9	H34	1.086371
C11	C13	1.498480
C11	C12	1.499977
C12	H35	1.093026
C12	H36	1.089752
C12	H37	1.093258
C13	H39	1.093412
C13	H38	1.092807
C13	H40	1.088308
C14	H42	1.089811
C14	H41	1.088441
C14	C15	1.486784
C15	C16	1.434583
C15	C17	1.353514
C16	H43	1.077791
C16	C18	1.352764
C17	H44	1.079160
C18	C19	1.485124
C19	H45	1.092640
C19	H46	1.090551
C19	C20	1.510890
C20	C21	1.391098
C20	C22	1.392551
C21	C23	1.389640
C21	H47	1.083576
C22	H48	1.084153
C22	C24	1.387418
C23	C25	1.387952
C23	H49	1.082454
C24	H50	1.082573
C24	C25	1.389418
C25	H51	1.082257

Solvation input


CPCM Dielectric	-0.02988821Eh
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	-1079.74069302	Eh
Nuclear Repulsion	2140.78666888	Eh
Electronic Energy	-3220.52736190	Eh
One Electron Energy	-5721.06646486	Eh
Two Electron Energy	2500.53910296	Eh
Potential Energy	-2154.59465408	Eh
Kinetic Energy	1074.85396106	Eh
Virial Ratio	2.00454641
Dispersion correction	-0.024928256	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.12928	-17.93447	0.19481
y	21.26630	-21.02467	0.24163
z	-5.93593	6.59981	0.66388
μ [Debye]			1.86276

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.74069302	Eh
Final Single Point Energy	-1079.76562127
CPCM Dielectric	-0.02988821	Eh
Nuclear Repulsion	2140.78666888	Eh
Dispersion correction	-0.024928256	Eh

Report data

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