Resmethrin_RR_CONF119_water

Title:	Resmethrin_RR_CONF119_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/416048
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_CONF119_water
O	1.734945	-2.287115	-0.979555
O	2.324209	-1.748354	1.111121
O	-2.589627	-2.446234	-0.458636
C	4.089420	0.438555	-0.281047
C	2.776091	1.032259	0.117329
C	2.810088	-0.258924	-0.699414
C	4.883152	1.057103	-1.408054
C	4.972097	-0.143606	0.795754
C	2.215451	2.252475	-0.489071
C	2.294509	-1.485843	-0.071580
C	1.375335	3.118936	0.089471
C	0.902292	4.332160	-0.653947
C	0.832024	2.998929	1.480770
C	0.939661	-3.396000	-0.518633
C	-0.436238	-2.930927	-0.201225
C	-0.884538	-2.170808	0.930356
C	-1.517847	-3.063081	-1.003349
C	-2.192087	-1.898083	0.719972
C	-3.179578	-1.075991	1.460583
C	-3.537682	0.186352	0.708552
C	-2.541323	1.070811	0.297586
C	-4.861923	0.485622	0.410483
C	-2.863813	2.226459	-0.397682
C	-5.188660	1.644087	-0.285049
C	-4.190891	2.516683	-0.692987
H	2.524989	0.869659	1.159646
H	2.560541	-0.156253	-1.749239
H	4.263519	1.368818	-2.247828
H	5.612329	0.341150	-1.791505
H	5.432911	1.931358	-1.054282
H	4.420340	-0.479790	1.669940
H	5.682545	0.614587	1.130219
H	5.549861	-0.986969	0.412856
H	2.515364	2.457460	-1.512206
H	-0.188914	4.347131	-0.724794
H	1.188989	5.247777	-0.129691
H	1.307202	4.382123	-1.664485
H	1.144313	2.098100	2.003407
H	1.134967	3.856241	2.086468
H	-0.260769	3.008840	1.464262
H	1.417158	-3.889649	0.327179
H	0.922678	-4.097022	-1.350862
H	-0.309259	-1.856521	1.785823
H	-1.665263	-3.554829	-1.952544
H	-2.741184	-0.824904	2.428699
H	-4.085741	-1.651033	1.666614
H	-1.501968	0.852464	0.517489
H	-5.646374	-0.193633	0.722080
H	-2.077695	2.902155	-0.711488
H	-6.224931	1.860187	-0.510848
H	-4.443166	3.416598	-1.238582

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	1.334004
O1	C14	1.440330
O2	C10	1.211848
O3	C18	1.359273
O3	C17	1.351268
C4	C6	1.515981
C4	C8	1.509149
C4	C7	1.510880
C4	C5	1.495333
C5	H26	1.084396
C5	C9	1.473420
C5	C6	1.528195
C6	C10	1.471505
C6	H27	1.083950
C7	H28	1.089189
C7	H30	1.091655
C7	H29	1.091477
C8	H32	1.091540
C8	H31	1.087040
C8	H33	1.091642
C9	H34	1.085713
C9	C11	1.338380
C11	C13	1.498433
C11	C12	1.499451
C12	H35	1.093606
C12	H36	1.093341
C12	H37	1.089787
C13	H40	1.092963
C13	H39	1.092533
C13	H38	1.087275
C14	H42	1.088267
C14	H41	1.089537
C14	C15	1.486654
C15	C17	1.353050
C15	C16	1.435002
C16	H43	1.077750
C16	C18	1.352156
C17	H44	1.079129
C18	C19	1.483064
C19	H45	1.092009
C19	H46	1.092819
C19	C20	1.512382
C20	C22	1.389972
C20	C21	1.394235
C21	C23	1.386694
C21	H47	1.084570
C22	C24	1.390167
C22	H48	1.083441
C23	H49	1.083061
C23	C25	1.390169
C24	C25	1.386860
C24	H50	1.082378
C25	H51	1.082203

Solvation input


CPCM Dielectric	-0.02979797Eh
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	-1079.74025809	Eh
Nuclear Repulsion	2163.19508267	Eh
Electronic Energy	-3242.93534076	Eh
One Electron Energy	-5765.65660627	Eh
Two Electron Energy	2522.72126551	Eh
Potential Energy	-2154.59531236	Eh
Kinetic Energy	1074.85505426	Eh
Virial Ratio	2.00454499
Dispersion correction	-0.024758133	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.49700	-15.58965	-0.09265
y	20.29658	-19.79027	0.50631
z	0.74239	-1.32250	-0.58011
μ [Debye]			1.97126

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.74025809	Eh
Final Single Point Energy	-1079.76501623
CPCM Dielectric	-0.02979797	Eh
Nuclear Repulsion	2163.19508267	Eh
Dispersion correction	-0.024758133	Eh

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