Resmethrin_RR_CONF29_gas

Title:	Resmethrin_RR_CONF29_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/409596
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_CONF29_gas
O	1.897845	-2.255238	-0.921715
O	2.157432	-1.830591	1.260171
O	-2.387611	-2.071159	-0.807124
C	3.846833	0.627735	0.325894
C	2.417418	1.035161	0.461538
C	2.773827	-0.186245	-0.367379
C	4.732583	1.424172	-0.603397
C	4.580774	0.084944	1.527466
C	1.872677	2.262684	-0.170884
C	2.276597	-1.492257	0.110100
C	0.785989	2.350687	-0.941508
C	0.344374	3.673731	-1.492306
C	-0.082050	1.192947	-1.330865
C	1.029495	-3.357420	-0.635104
C	-0.353244	-2.857912	-0.398807
C	-0.912176	-2.349344	0.817508
C	-1.303822	-2.657640	-1.342445
C	-2.143393	-1.881867	0.507833
C	-3.176566	-1.159817	1.296268
C	-3.217858	0.310495	0.950081
C	-4.073986	0.784592	-0.037379
C	-2.364898	1.207820	1.584162
C	-4.084517	2.129175	-0.378969
C	-2.374183	2.552689	1.248470
C	-3.236560	3.017865	0.265460
H	1.979477	0.783012	1.425006
H	2.719679	-0.057098	-1.442026
H	5.172056	2.275888	-0.080225
H	4.186843	1.811369	-1.463817
H	5.552302	0.807130	-0.975450
H	5.369171	-0.605672	1.222627
H	3.928574	-0.440019	2.219653
H	5.055745	0.906087	2.067709
H	2.410281	3.180519	0.054938
H	-0.671838	3.906991	-1.164844
H	0.997695	4.489518	-1.184060
H	0.321467	3.655096	-2.585131
H	0.187244	0.260064	-0.843616
H	-1.124737	1.401061	-1.082300
H	-0.045365	1.031490	-2.411729
H	1.399831	-3.938284	0.210136
H	1.070430	-3.985357	-1.524264
H	-0.439395	-2.326125	1.785065
H	-1.339273	-2.873413	-2.398400
H	-2.944339	-1.288513	2.354581
H	-4.159983	-1.610244	1.136315
H	-4.739042	0.096292	-0.545075
H	-1.679725	0.850381	2.344039
H	-4.757980	2.483239	-1.148759
H	-1.701474	3.236287	1.749711
H	-3.248998	4.068148	0.004455

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	1.337997
O1	C14	1.432125
O2	C10	1.204713
O3	C18	1.350772
O3	C17	1.343550
C4	C8	1.508995
C4	C6	1.514772
C4	C7	1.510777
C4	C5	1.492522
C5	H26	1.087953
C5	C9	1.484423
C5	C6	1.518540
C6	C10	1.476784
C6	H27	1.083733
C7	H28	1.091909
C7	H29	1.089989
C7	H30	1.091377
C8	H32	1.086312
C8	H31	1.091534
C8	H33	1.091667
C9	H34	1.087398
C9	C11	1.335102
C11	C12	1.499616
C11	C13	1.498483
C12	H36	1.089657
C12	H37	1.093224
C12	H35	1.092853
C13	H38	1.086371
C13	H40	1.093472
C13	H39	1.091921
C14	H41	1.090405
C14	H42	1.089305
C14	C15	1.489064
C15	C16	1.431946
C15	C17	1.354312
C16	H43	1.077139
C16	C18	1.352896
C17	H44	1.078358
C18	C19	1.486752
C19	H45	1.091109
C19	C20	1.511082
C19	H46	1.093425
C20	C21	1.390252
C20	C22	1.390968
C21	C23	1.387335
C21	H47	1.083426
C22	H48	1.083807
C22	C24	1.386163
C23	H49	1.082354
C23	C25	1.387116
C24	C25	1.387945
C24	H50	1.082167
C25	H51	1.082300

Total SCF energy

	Value	Units
Total Energy	-1079.73029163	Eh
Nuclear Repulsion	2247.98074688	Eh
Electronic Energy	-3327.71103851	Eh
One Electron Energy	-5934.42950422	Eh
Two Electron Energy	2606.71846570	Eh
Potential Energy	-2154.64076636	Eh
Kinetic Energy	1074.91047473	Eh
Virial Ratio	2.00448392
Dispersion correction	-0.029362631	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.08904	-12.39851	-0.30947
y	16.87944	-16.61983	0.25961
z	-2.64514	2.15614	-0.48899
μ [Debye]			1.61215

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73029163	Eh
Final Single Point Energy	-1079.75965427
Nuclear Repulsion	2247.98074688	Eh
Dispersion correction	-0.029362631	Eh

Report data

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