Resmethrin_RR_CONF112_gas

Title:	Resmethrin_RR_CONF112_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/409650
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_CONF112_gas
O	1.684824	-1.945752	-0.296076
O	0.877909	-0.722666	-1.988425
O	-2.292428	-2.673363	1.300237
C	1.714936	1.499812	0.148102
C	2.495121	1.588756	-1.122363
C	2.388112	0.259106	-0.418114
C	2.318300	2.039126	1.422296
C	0.212671	1.640193	0.093065
C	3.796864	2.299044	-1.215012
C	1.571407	-0.822925	-1.008499
C	4.783034	1.969094	-2.050096
C	6.053130	2.761573	-2.118150
C	4.706269	0.800674	-2.984612
C	0.801303	-3.025056	-0.619765
C	-0.568739	-2.775028	-0.094185
C	-1.634748	-2.052511	-0.718991
C	-1.038230	-3.124047	1.127330
C	-2.649468	-2.017695	0.174190
C	-3.969938	-1.335039	0.168966
C	-3.934433	-0.063385	0.984470
C	-4.305145	-0.062144	2.323654
C	-3.476973	1.120445	0.415206
C	-4.222690	1.098818	3.079059
C	-3.395642	2.282709	1.165564
C	-3.768177	2.274832	2.502259
H	1.879195	1.649042	-2.016559
H	3.256932	-0.078637	0.136450
H	2.118762	3.108296	1.522672
H	3.398452	1.898173	1.465795
H	1.883538	1.540440	2.290091
H	-0.270046	1.088304	0.901225
H	-0.208418	1.286872	-0.845805
H	-0.063340	2.690780	0.204239
H	3.928463	3.169891	-0.578934
H	6.204921	3.174045	-3.118840
H	6.058943	3.589843	-1.410561
H	6.921391	2.132072	-1.907402
H	5.510387	0.088575	-2.780943
H	3.761133	0.265669	-2.922318
H	4.837338	1.126404	-4.019722
H	1.245829	-3.897301	-0.141844
H	0.785383	-3.199753	-1.696528
H	-1.622963	-1.605550	-1.698692
H	-0.603885	-3.676326	1.945326
H	-4.746900	-2.005016	0.546174
H	-4.229469	-1.108620	-0.866474
H	-4.659399	-0.977554	2.782176
H	-3.174218	1.131832	-0.625591
H	-4.513786	1.084052	4.121393
H	-3.039969	3.195527	0.705353
H	-3.705790	3.181066	3.090196

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	1.431880
O1	C10	1.334597
O2	C10	1.204677
O3	C17	1.343884
O3	C18	1.351059
C4	C6	1.520894
C4	C5	1.493546
C4	C7	1.509463
C4	C8	1.509813
C5	C9	1.485809
C5	H26	1.087468
C5	C6	1.508438
C6	H27	1.084647
C6	C10	1.478632
C7	H30	1.091226
C7	H28	1.092252
C7	H29	1.090178
C8	H31	1.091201
C8	H32	1.087947
C8	H33	1.091913
C9	H34	1.086411
C9	C11	1.333703
C11	C12	1.498599
C11	C13	1.498138
C12	H36	1.089379
C12	H35	1.092957
C12	H37	1.092961
C13	H40	1.093038
C13	H38	1.093239
C13	H39	1.087839
C14	H42	1.090959
C14	H41	1.089414
C14	C15	1.488544
C15	C16	1.431359
C15	C17	1.354376
C16	H43	1.076906
C16	C18	1.352273
C17	H44	1.078325
C18	C19	1.486502
C19	H45	1.093081
C19	H46	1.091219
C19	C20	1.511096
C20	C21	1.389548
C20	C22	1.390965
C21	C23	1.387540
C21	H47	1.083381
C22	H48	1.083997
C22	C24	1.385824
C23	C25	1.386466
C23	H49	1.082319
C24	C25	1.387659
C24	H50	1.082374
C25	H51	1.082045

Total SCF energy

	Value	Units
Total Energy	-1079.73086756	Eh
Nuclear Repulsion	2157.69920893	Eh
Electronic Energy	-3237.43007649	Eh
One Electron Energy	-5753.90293549	Eh
Two Electron Energy	2516.47285900	Eh
Potential Energy	-2154.64543471	Eh
Kinetic Energy	1074.91456715	Eh
Virial Ratio	2.00448064
Dispersion correction	-0.025677639	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.66510	-19.41516	0.24994
y	16.89382	-16.90842	-0.01460
z	-4.22238	4.62740	0.40502
μ [Debye]			1.21030

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73086756	Eh
Final Single Point Energy	-1079.7565452
Nuclear Repulsion	2157.69920893	Eh
Dispersion correction	-0.025677639	Eh

Report data

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