Resmethrin_RR_CONF1028_gas

Title:	Resmethrin_RR_CONF1028_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/445624
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_CONF1028_gas
O	1.019622	-1.116732	0.250719
O	3.116427	-1.800054	0.613295
O	-3.062308	-2.130725	1.522407
C	3.779912	0.497617	-1.426049
C	4.039011	0.965185	-0.027453
C	2.704824	0.348252	-0.361584
C	3.495035	1.527247	-2.492713
C	4.528964	-0.705861	-1.943302
C	4.110659	2.402629	0.343256
C	2.345490	-0.965867	0.215211
C	5.160239	3.193393	0.116999
C	5.170165	4.626766	0.553934
C	6.406227	2.723817	-0.570083
C	0.516714	-2.335814	0.801771
C	-0.963805	-2.242533	0.809808
C	-1.838044	-2.143008	-0.318435
C	-1.773478	-2.226148	1.893025
C	-3.096646	-2.076646	0.174682
C	-4.425332	-1.928396	-0.471887
C	-5.098404	-0.617984	-0.137028
C	-6.290492	-0.587851	0.573847
C	-4.527385	0.586101	-0.539028
C	-6.907217	0.619243	0.874066
C	-5.140120	1.792256	-0.243217
C	-6.334822	1.812557	0.464439
H	4.685435	0.306369	0.547724
H	1.868881	1.031912	-0.464467
H	4.426800	1.924479	-2.900295
H	2.921252	2.371734	-2.114320
H	2.935966	1.081157	-3.316904
H	3.942614	-1.241046	-2.692684
H	4.792409	-1.410111	-1.158700
H	5.453045	-0.380694	-2.425805
H	3.248997	2.819949	0.856863
H	5.326667	5.295507	-0.296195
H	4.238658	4.913633	1.040561
H	5.986958	4.818438	1.254467
H	6.341276	1.689692	-0.902838
H	6.626539	3.345299	-1.441666
H	7.269722	2.807426	0.094958
H	0.903265	-2.487700	1.812598
H	0.857189	-3.180561	0.196745
H	-1.557346	-2.117806	-1.359187
H	-1.573732	-2.276504	2.951381
H	-5.077343	-2.759721	-0.188812
H	-4.279738	-2.008584	-1.551589
H	-6.742435	-1.517044	0.899954
H	-3.589922	0.577317	-1.083156
H	-7.835123	0.625038	1.431140
H	-4.685089	2.719881	-0.565365
H	-6.814154	2.754631	0.695994

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	1.429243
O1	C10	1.334896
O2	C10	1.203612
O3	C17	1.344450
O3	C18	1.349247
C4	C7	1.509657
C4	C8	1.508969
C4	C5	1.497272
C4	C6	1.520266
C5	H26	1.087534
C5	C6	1.507417
C5	C9	1.486205
C6	H27	1.084793
C6	C10	1.479433
C7	H30	1.091259
C7	H29	1.088837
C7	H28	1.091834
C8	H32	1.086725
C8	H31	1.091697
C8	H33	1.092002
C9	C11	1.333461
C9	H34	1.086467
C11	C12	1.498522
C11	C13	1.498356
C12	H36	1.089405
C12	H37	1.092994
C12	H35	1.092898
C13	H38	1.088283
C13	H39	1.092902
C13	H40	1.093112
C14	C15	1.483476
C14	H41	1.092823
C14	H42	1.093425
C15	C17	1.352478
C15	C16	1.430780
C16	H43	1.078235
C16	C18	1.353384
C17	H44	1.078217
C18	C19	1.485071
C19	C20	1.510740
C19	H46	1.092421
C19	H45	1.093778
C20	C22	1.391937
C20	C21	1.388281
C21	H47	1.083512
C21	C23	1.388365
C22	H48	1.083969
C22	C24	1.384831
C23	C25	1.385434
C23	H49	1.082301
C24	C25	1.388705
C24	H50	1.082276
C25	H51	1.082072

Total SCF energy

	Value	Units
Total Energy	-1079.73215295	Eh
Nuclear Repulsion	2017.50991761	Eh
Electronic Energy	-3097.24207056	Eh
One Electron Energy	-5473.17312355	Eh
Two Electron Energy	2375.93105299	Eh
Potential Energy	-2154.64259351	Eh
Kinetic Energy	1074.91044057	Eh
Virial Ratio	2.00448569
Dispersion correction	-0.021989586	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.04154	-28.30977	-0.26823
y	18.24081	-17.70785	0.53296
z	-10.48078	10.01671	-0.46407
μ [Debye]			1.92130

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73215295	Eh
Final Single Point Energy	-1079.75414253
Nuclear Repulsion	2017.50991761	Eh
Dispersion correction	-0.021989586	Eh

Report data

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