Resmethrin_RR_CONF781_gas

Title:	Resmethrin_RR_CONF781_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/405377
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_CONF781_gas
O	1.336069	-2.050558	-1.084053
O	0.235138	-0.174377	-1.612587
O	-1.714474	-3.487922	1.771795
C	2.581857	1.096484	0.053347
C	2.796378	1.327674	-1.411501
C	2.521590	-0.069188	-0.920432
C	3.774799	1.110594	0.977120
C	1.321188	1.620205	0.698405
C	4.126429	1.640447	-1.997488
C	1.239450	-0.729878	-1.248608
C	4.743846	2.819844	-1.921333
C	6.071024	3.049772	-2.578186
C	4.174170	4.002354	-1.199940
C	0.158757	-2.836535	-1.299623
C	-0.739391	-2.841282	-0.113955
C	-1.697257	-1.851282	0.278518
C	-0.802094	-3.803173	0.836313
C	-2.254115	-2.295677	1.428509
C	-3.288835	-1.734149	2.340602
C	-3.844404	-0.439797	1.812935
C	-3.155676	0.753960	2.000649
C	-5.038806	-0.416991	1.102901
C	-3.651953	1.944785	1.493558
C	-5.541018	0.772605	0.596273
C	-4.848268	1.957453	0.791023
H	1.948819	1.782931	-1.918637
H	3.371837	-0.741458	-0.870298
H	3.568165	0.529081	1.877191
H	4.007575	2.131416	1.287292
H	4.669495	0.702568	0.509049
H	1.502408	2.622313	1.093625
H	1.017843	0.988549	1.535915
H	0.484177	1.681113	0.007497
H	4.611742	0.842149	-2.551729
H	6.007261	3.845140	-3.324816
H	6.821535	3.366879	-1.850066
H	6.442337	2.154679	-3.075166
H	4.863622	4.355843	-0.429446
H	4.025917	4.838656	-1.887609
H	3.218635	3.788322	-0.725196
H	0.530972	-3.841638	-1.496429
H	-0.370210	-2.490881	-2.189011
H	-1.928591	-0.933775	-0.235154
H	-0.276978	-4.736497	0.964296
H	-2.857925	-1.577756	3.335195
H	-4.097035	-2.459500	2.474580
H	-2.218413	0.750665	2.544508
H	-5.581788	-1.340865	0.943308
H	-3.104395	2.865148	1.648304
H	-6.473812	0.772341	0.047812
H	-5.238380	2.886656	0.397261

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	1.334395
O1	C14	1.431885
O2	C10	1.204037
O3	C18	1.352962
O3	C17	1.344227
C4	C8	1.509858
C4	C7	1.508863
C4	C5	1.498415
C4	C6	1.520088
C5	C9	1.486689
C5	C6	1.505948
C5	H26	1.087567
C6	C10	1.479221
C6	H27	1.085072
C7	H28	1.091322
C7	H30	1.089062
C7	H29	1.092002
C8	H32	1.091985
C8	H31	1.092364
C8	H33	1.087038
C9	C11	1.333409
C9	H34	1.086274
C11	C12	1.498574
C11	C13	1.497754
C12	H36	1.092695
C12	H35	1.092764
C12	H37	1.089061
C13	H38	1.092685
C13	H40	1.088227
C13	H39	1.092826
C14	H41	1.089729
C14	C15	1.487448
C14	H42	1.091006
C15	C16	1.432356
C15	C17	1.353579
C16	H43	1.076658
C16	C18	1.352796
C17	H44	1.078527
C18	C19	1.489252
C19	H45	1.095152
C19	H46	1.094199
C19	C20	1.504140
C20	C22	1.389699
C20	C21	1.390913
C21	H47	1.083631
C21	C23	1.386180
C22	C24	1.387093
C22	H48	1.083440
C23	H49	1.082051
C23	C25	1.387402
C24	C25	1.386252
C24	H50	1.082088
C25	H51	1.081968

Total SCF energy

	Value	Units
Total Energy	-1079.73256048	Eh
Nuclear Repulsion	2109.27320280	Eh
Electronic Energy	-3189.00576328	Eh
One Electron Energy	-5657.02861471	Eh
Two Electron Energy	2468.02285143	Eh
Potential Energy	-2154.64348747	Eh
Kinetic Energy	1074.91092699	Eh
Virial Ratio	2.00448561
Dispersion correction	-0.024097219	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.92330	-22.46437	0.45892
y	21.82639	-21.74206	0.08432
z	-2.06979	2.31190	0.24211
μ [Debye]			1.33618

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73256048	Eh
Final Single Point Energy	-1079.7566577
Nuclear Repulsion	2109.2732028	Eh
Dispersion correction	-0.024097219	Eh

Report data

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