Resmethrin_RR_CONF204_gas

Title:	Resmethrin_RR_CONF204_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/445587
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_CONF204_gas
O	1.314436	-1.560092	-0.622069
O	2.606079	-1.278179	1.182315
O	-1.412925	-0.337927	2.568075
C	4.642698	-0.204605	-0.958202
C	4.010101	0.923046	-0.216090
C	3.128308	-0.133168	-0.849115
C	5.200881	0.054098	-2.337502
C	5.418437	-1.246580	-0.189655
C	4.006733	2.314742	-0.734850
C	2.356193	-1.037399	0.027701
C	2.992125	3.174153	-0.627057
C	3.093115	4.571040	-1.161037
C	1.686710	2.835472	0.026509
C	0.421734	-2.378350	0.142059
C	-0.530695	-1.560277	0.942594
C	-1.833512	-1.121636	0.544840
C	-0.338138	-1.048814	2.182427
C	-2.321948	-0.385950	1.570659
C	-3.601235	0.348466	1.776008
C	-4.616727	-0.031105	0.733447
C	-4.785836	0.733318	-0.414353
C	-5.377369	-1.185731	0.886653
C	-5.699141	0.355627	-1.388818
C	-6.292460	-1.565126	-0.081771
C	-6.455636	-0.794211	-1.224306
H	4.074498	0.834028	0.866021
H	2.616461	0.152984	-1.760734
H	4.613598	0.782590	-2.896167
H	5.226375	-0.868226	-2.919976
H	6.223780	0.431451	-2.274410
H	5.050793	-1.385547	0.823385
H	6.466885	-0.950083	-0.126041
H	5.381959	-2.212879	-0.695998
H	4.922029	2.657191	-1.210053
H	4.054529	4.759898	-1.637001
H	2.308813	4.768870	-1.895893
H	2.963037	5.306039	-0.362926
H	1.668103	1.839121	0.461306
H	1.461571	3.548819	0.822846
H	0.864660	2.903238	-0.690560
H	0.984819	-3.063935	0.776283
H	-0.116006	-2.968608	-0.598719
H	-2.339412	-1.338336	-0.382237
H	0.486975	-1.104733	2.872602
H	-3.422636	1.428408	1.750499
H	-3.990716	0.132262	2.775238
H	-4.196352	1.632490	-0.548746
H	-5.247375	-1.794613	1.773470
H	-5.820440	0.962811	-2.276341
H	-6.879780	-2.463600	0.055293
H	-7.170575	-1.088426	-1.981285

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	1.334416
O1	C14	1.431906
O2	C10	1.205633
O3	C17	1.345084
O3	C18	1.350358
C4	C7	1.510286
C4	C6	1.519994
C4	C8	1.509353
C4	C5	1.490807
C5	H26	1.087674
C5	C9	1.485241
C5	C6	1.514552
C6	H27	1.083937
C6	C10	1.477363
C7	H28	1.089820
C7	H30	1.092107
C7	H29	1.091150
C8	H33	1.091535
C8	H31	1.086611
C8	H32	1.091421
C9	H34	1.086672
C9	C11	1.334030
C11	C12	1.498875
C11	C13	1.498653
C12	H37	1.092760
C12	H36	1.092831
C12	H35	1.089278
C13	H39	1.092568
C13	H38	1.087249
C13	H40	1.092953
C14	H42	1.089184
C14	C15	1.489033
C14	H41	1.090565
C15	C17	1.354939
C15	C16	1.431065
C16	H43	1.078131
C16	C18	1.353554
C17	H44	1.077163
C18	C19	1.489332
C19	C20	1.504072
C19	H45	1.094908
C19	H46	1.094029
C20	C21	1.389383
C20	C22	1.391118
C21	H47	1.083542
C21	C23	1.387933
C22	H48	1.083550
C22	C24	1.385344
C23	H49	1.082166
C23	C25	1.386173
C24	H50	1.082121
C24	C25	1.387920
C25	H51	1.081997

Total SCF energy

	Value	Units
Total Energy	-1079.73249066	Eh
Nuclear Repulsion	2088.62866342	Eh
Electronic Energy	-3168.36115408	Eh
One Electron Energy	-5615.60607533	Eh
Two Electron Energy	2447.24492125	Eh
Potential Energy	-2154.64555905	Eh
Kinetic Energy	1074.91306838	Eh
Virial Ratio	2.00448355
Dispersion correction	-0.023208722	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.85457	-19.25633	-0.40176
y	12.51720	-12.29696	0.22025
z	-10.42786	9.77618	-0.65167
μ [Debye]			2.02483

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73249066	Eh
Final Single Point Energy	-1079.75569938
Nuclear Repulsion	2088.62866342	Eh
Dispersion correction	-0.023208722	Eh

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