Resmethrin_RR_CONF54_water

Title:	Resmethrin_RR_CONF54_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/445108
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_CONF54_water
O	1.467765	-2.309031	-1.232234
O	1.941499	-1.855959	0.904156
O	-2.202524	-3.258617	1.251498
C	3.521747	0.585187	-0.287898
C	2.132155	1.036825	0.036630
C	2.337482	-0.212558	-0.799687
C	4.296419	1.333077	-1.345158
C	4.392267	0.061546	0.827102
C	1.493713	2.217266	-0.593960
C	1.921820	-1.516256	-0.257068
C	1.279174	3.390069	0.008843
C	0.577950	4.509353	-0.697425
C	1.687913	3.693073	1.417221
C	0.788362	-3.512305	-0.858383
C	-0.484902	-3.196209	-0.153643
C	-1.343239	-2.079963	-0.415511
C	-1.052738	-3.870279	0.870083
C	-2.361634	-2.160119	0.472776
C	-3.545751	-1.295099	0.729640
C	-3.274626	0.134386	0.339765
C	-2.338288	0.885613	1.049897
C	-3.934728	0.726764	-0.729872
C	-2.071459	2.199475	0.699096
C	-3.668636	2.044746	-1.085756
C	-2.737197	2.784178	-0.373050
H	1.834313	0.838498	1.062191
H	2.141349	-0.095189	-1.859824
H	3.670105	1.651664	-2.178045
H	5.094095	0.707839	-1.750242
H	4.759577	2.224949	-0.918143
H	3.824068	-0.347654	1.658868
H	5.002978	0.876471	1.220392
H	5.073182	-0.712193	0.467422
H	1.167842	2.101891	-1.623937
H	0.277500	4.236501	-1.708898
H	-0.317433	4.814176	-0.148578
H	1.215472	5.395208	-0.759745
H	2.326800	4.579359	1.445860
H	0.813241	3.925604	2.031398
H	2.229965	2.880453	1.897750
H	1.427995	-4.160317	-0.255926
H	0.602558	-4.018192	-1.805415
H	-1.204367	-1.306825	-1.155007
H	-0.766313	-4.755914	1.415455
H	-3.801956	-1.348204	1.791210
H	-4.416408	-1.670775	0.184596
H	-1.813227	0.436051	1.884902
H	-4.664725	0.155470	-1.290962
H	-1.346733	2.771347	1.265180
H	-4.192661	2.491249	-1.921039
H	-2.530110	3.810507	-0.647568

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	1.431510
O1	C10	1.336266
O2	C10	1.210052
O3	C18	1.355884
O3	C17	1.357061
C4	C6	1.516842
C4	C8	1.508387
C4	C7	1.509058
C4	C5	1.496750
C5	C9	1.482799
C5	H26	1.086195
C5	C6	1.517413
C6	C10	1.472019
C6	H27	1.084497
C7	H28	1.089710
C7	H30	1.091922
C7	H29	1.091468
C8	H32	1.091672
C8	H31	1.087258
C8	H33	1.091644
C9	C11	1.335989
C9	H34	1.086442
C11	C13	1.497467
C11	C12	1.497774
C12	H35	1.089861
C12	H36	1.093554
C12	H37	1.093187
C13	H39	1.093771
C13	H38	1.092932
C13	H40	1.088614
C14	H41	1.091790
C14	C15	1.489220
C14	H42	1.089640
C15	C16	1.432244
C15	C17	1.350860
C16	C18	1.353738
C16	H43	1.078834
C17	H44	1.078805
C18	C19	1.488748
C19	H45	1.093340
C19	H46	1.093732
C19	C20	1.506300
C20	C21	1.394761
C20	C22	1.389521
C21	H47	1.083987
C21	C23	1.385818
C22	H48	1.083556
C22	C24	1.390876
C23	C25	1.390892
C23	H49	1.082920
C24	C25	1.386466
C24	H50	1.082435
C25	H51	1.082403

Solvation input


CPCM Dielectric	-0.03201382Eh
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	-1079.73781210	Eh
Nuclear Repulsion	2207.93660633	Eh
Electronic Energy	-3287.67441843	Eh
One Electron Energy	-5855.55172718	Eh
Two Electron Energy	2567.87730875	Eh
Potential Energy	-2154.59554925	Eh
Kinetic Energy	1074.85773715	Eh
Virial Ratio	2.00454021
Dispersion correction	-0.026956024	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.89014	-14.95062	-0.06048
y	23.78914	-23.03269	0.75645
z	-1.52843	0.58627	-0.94216
μ [Debye]			3.07499

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.7378121	Eh
Final Single Point Energy	-1079.76476812
CPCM Dielectric	-0.03201382	Eh
Nuclear Repulsion	2207.93660633	Eh
Dispersion correction	-0.026956024	Eh

Report data

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