Resmethrin_RR_CONF1131_gas

Title:	Resmethrin_RR_CONF1131_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/405506
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_CONF1131_gas
O	1.172011	-0.958819	0.156229
O	3.191275	-1.897916	-0.043969
O	-2.940080	-1.939000	1.357310
C	3.588177	0.679591	-1.873541
C	4.369401	0.758441	-0.605530
C	2.895633	0.424010	-0.544886
C	3.193105	1.959145	-2.572057
C	3.860098	-0.459227	-2.825253
C	4.879213	2.043616	-0.062941
C	2.475936	-0.932760	-0.129679
C	5.017115	2.325714	1.233289
C	5.567844	3.641587	1.692601
C	4.641255	1.371629	2.325587
C	0.629890	-2.203953	0.605171
C	-0.846950	-2.071456	0.632707
C	-1.725133	-1.943103	-0.489235
C	-1.651031	-2.058256	1.720225
C	-2.980460	-1.866974	0.010456
C	-4.309925	-1.702988	-0.629746
C	-4.975837	-0.390193	-0.289609
C	-6.223590	-0.359592	0.318217
C	-4.347586	0.814467	-0.591979
C	-6.839439	0.848849	0.614513
C	-4.958829	2.021997	-0.298839
C	-6.208971	2.043088	0.305282
H	5.008456	-0.102988	-0.425860
H	2.230305	1.216320	-0.220501
H	2.973917	2.766123	-1.872718
H	2.303748	1.802131	-3.184652
H	3.992442	2.300999	-3.233179
H	2.974130	-0.693521	-3.418933
H	4.174497	-1.367951	-2.317165
H	4.653914	-0.176299	-3.519162
H	5.189473	2.790980	-0.787744
H	5.812653	4.297742	0.858160
H	4.853458	4.164324	2.333677
H	6.473961	3.502045	2.287256
H	4.329986	0.397797	1.953939
H	5.481768	1.215398	3.006036
H	3.825892	1.777425	2.930374
H	1.020852	-2.445324	1.597164
H	0.936235	-3.008903	-0.066400
H	-1.448848	-1.911176	-1.531044
H	-1.448079	-2.128088	2.776835
H	-4.967042	-2.531109	-0.349258
H	-4.168455	-1.779732	-1.710512
H	-6.720682	-1.289961	0.566311
H	-3.366877	0.805235	-1.053468
H	-7.811264	0.854605	1.090617
H	-4.458426	2.950554	-0.541233
H	-6.686134	2.986611	0.535207

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	1.430316
O1	C10	1.335156
O2	C10	1.204401
O3	C17	1.344461
O3	C18	1.349383
C4	C6	1.519955
C4	C8	1.508842
C4	C5	1.491436
C4	C7	1.510386
C5	C6	1.512453
C5	H26	1.087535
C5	C9	1.485256
C6	H27	1.084270
C6	C10	1.479651
C7	H30	1.092193
C7	H28	1.090106
C7	H29	1.091275
C8	H32	1.087557
C8	H31	1.091920
C8	H33	1.091651
C9	H34	1.086349
C9	C11	1.333720
C11	C13	1.498220
C11	C12	1.498597
C12	H35	1.089386
C12	H37	1.092765
C12	H36	1.092968
C13	H40	1.093277
C13	H38	1.087823
C13	H39	1.092649
C14	C15	1.483027
C14	H41	1.093234
C14	H42	1.092154
C15	C17	1.352559
C15	C16	1.430536
C16	H43	1.078294
C16	C18	1.353267
C17	H44	1.078189
C18	C19	1.484664
C19	C20	1.510815
C19	H46	1.092684
C19	H45	1.093737
C20	C22	1.391881
C20	C21	1.388264
C21	H47	1.083622
C21	C23	1.388305
C22	H48	1.083904
C22	C24	1.384802
C23	C25	1.385395
C23	H49	1.082198
C24	C25	1.388619
C24	H50	1.082301
C25	H51	1.082029

Total SCF energy

	Value	Units
Total Energy	-1079.73200129	Eh
Nuclear Repulsion	2034.89137408	Eh
Electronic Energy	-3114.62337537	Eh
One Electron Energy	-5507.91509374	Eh
Two Electron Energy	2393.29171836	Eh
Potential Energy	-2154.64015924	Eh
Kinetic Energy	1074.90815795	Eh
Virial Ratio	2.00448768
Dispersion correction	-0.021782422	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.57588	-23.99984	-0.42396
y	15.36837	-14.85150	0.51686
z	-4.13180	4.02276	-0.10904
μ [Debye]			1.72164

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73200129	Eh
Final Single Point Energy	-1079.75378371
Nuclear Repulsion	2034.89137408	Eh
Dispersion correction	-0.021782422	Eh

Report data

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