Resmethrin_RS_CONF59_gas

Title:	Resmethrin_RS_CONF59_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/404885
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_RS_CONF59_gas
O	1.783436	1.955625	-1.335113
O	2.365915	1.504740	0.774065
O	-1.665834	2.970352	1.363731
C	3.634671	-1.104038	-0.322955
C	2.177080	-1.459308	-0.323588
C	2.649596	-0.149193	-0.951600
C	4.332762	-0.793751	0.978153
C	4.516029	-1.846704	-1.300634
C	1.358867	-1.497281	0.905877
C	2.275088	1.161235	-0.374406
C	0.742470	-2.578559	1.391709
C	-0.082968	-2.493228	2.641017
C	0.813124	-3.948457	0.785637
C	1.190318	3.184850	-0.919441
C	-0.077586	2.938984	-0.181574
C	-1.107455	2.019536	-0.553810
C	-0.475232	3.477909	0.991725
C	-2.038791	2.072616	0.427115
C	-3.313993	1.338232	0.653325
C	-3.386270	0.066635	-0.152590
C	-2.404344	-0.912382	-0.013085
C	-4.429720	-0.159742	-1.040709
C	-2.467211	-2.086057	-0.744948
C	-4.499522	-1.338621	-1.772146
C	-3.518104	-2.305472	-1.626335
H	1.890494	-2.188039	-1.074908
H	2.630427	-0.149119	-2.035396
H	4.703447	-1.723235	1.414511
H	5.191328	-0.142251	0.807325
H	3.695098	-0.312932	1.712292
H	5.398361	-1.257355	-1.557526
H	4.859691	-2.788766	-0.868857
H	3.993328	-2.080458	-2.229675
H	1.257250	-0.571969	1.461050
H	-0.067611	-1.493728	3.074123
H	0.275114	-3.193420	3.400153
H	-1.125574	-2.756870	2.441797
H	-0.186796	-4.360593	0.625433
H	1.321865	-4.637057	1.465506
H	1.345081	-3.981006	-0.163012
H	1.009270	3.722893	-1.850699
H	1.885133	3.775235	-0.317481
H	-1.131605	1.381039	-1.421769
H	-0.017278	4.187044	1.661898
H	-4.170034	1.977034	0.413122
H	-3.405652	1.106468	1.719507
H	-1.568921	-0.751246	0.657778
H	-5.197514	0.594406	-1.167505
H	-1.686671	-2.827148	-0.627762
H	-5.320309	-1.496547	-2.459644
H	-3.568241	-3.222970	-2.198114

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	1.340050
O1	C14	1.426733
O2	C10	1.202178
O3	C18	1.349917
O3	C17	1.346676
C4	C6	1.509071
C4	C7	1.508805
C4	C8	1.511357
C4	C5	1.500263
C5	H26	1.085201
C5	C9	1.477328
C5	C6	1.527767
C6	C10	1.480078
C6	H27	1.083966
C7	H30	1.084787
C7	H29	1.091224
C7	H28	1.091676
C8	H31	1.091712
C8	H32	1.091795
C8	H33	1.091318
C9	C11	1.336091
C9	H34	1.083857
C11	C13	1.499645
C11	C12	1.499800
C12	H36	1.093059
C12	H35	1.089411
C12	H37	1.093720
C13	H40	1.088105
C13	H39	1.093256
C13	H38	1.093326
C14	H42	1.092556
C14	H41	1.090647
C14	C15	1.487440
C15	C16	1.429886
C15	C17	1.350997
C16	C18	1.353668
C16	H43	1.077782
C17	H44	1.077834
C18	C19	1.488835
C19	H46	1.094925
C19	H45	1.094793
C19	C20	1.507210
C20	C22	1.388809
C20	C21	1.393598
C21	H47	1.083491
C21	C23	1.384590
C22	H48	1.083662
C22	C24	1.389111
C23	C25	1.389015
C23	H49	1.082678
C24	C25	1.385367
C24	H50	1.082259
C25	H51	1.082242

Total SCF energy

	Value	Units
Total Energy	-1079.72777244	Eh
Nuclear Repulsion	2219.13786004	Eh
Electronic Energy	-3298.86563248	Eh
One Electron Energy	-5876.67785800	Eh
Two Electron Energy	2577.81222553	Eh
Potential Energy	-2154.62999690	Eh
Kinetic Energy	1074.90222446	Eh
Virial Ratio	2.00448929
Dispersion correction	-0.027039591	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.12631	-11.19801	-0.07171
y	-21.84117	21.39947	-0.44170
z	2.88251	-3.40861	-0.52611
μ [Debye]			1.75555

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.72777244	Eh
Final Single Point Energy	-1079.75481203
Nuclear Repulsion	2219.13786004	Eh
Dispersion correction	-0.027039591	Eh

Report data

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