Resmethrin_RR_CONF647_gas

Title:	Resmethrin_RR_CONF647_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/405396
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_CONF647_gas
O	1.573315	-1.581518	0.048332
O	1.830263	0.358695	1.138642
O	-2.138186	-0.268585	-1.400320
C	4.750437	0.119590	-0.021154
C	3.954205	1.111318	-0.797522
C	3.385743	-0.274075	-0.563821
C	5.924688	-0.556072	-0.688458
C	4.953778	0.340765	1.457579
C	4.335056	1.542725	-2.166318
C	2.203679	-0.426057	0.308789
C	3.475815	1.883847	-3.127510
C	3.950820	2.338506	-4.473911
C	1.988354	1.852001	-2.952108
C	0.371489	-1.841867	0.760149
C	-0.803006	-1.201702	0.105077
C	-2.078819	-0.955096	0.700798
C	-0.904164	-0.766307	-1.170995
C	-2.845715	-0.387899	-0.260557
C	-4.250161	0.106970	-0.270729
C	-4.886867	-0.042228	1.083613
C	-5.608348	-1.185211	1.407435
C	-4.726658	0.943863	2.051261
C	-6.163860	-1.339086	2.669202
C	-5.279028	0.794131	3.313940
C	-6.000498	-0.348928	3.626213
H	3.478114	1.874997	-0.186958
H	3.409886	-0.952146	-1.409356
H	5.753503	-0.741577	-1.748698
H	6.133368	-1.516308	-0.214092
H	6.824054	0.056936	-0.599366
H	5.090136	-0.608269	1.979630
H	4.123243	0.863787	1.924577
H	5.854854	0.935488	1.617948
H	5.398019	1.610971	-2.379676
H	5.037164	2.322619	-4.552305
H	3.546522	1.705478	-5.267745
H	3.613672	3.356139	-4.685993
H	1.679137	1.540271	-1.956708
H	1.558566	2.839448	-3.137305
H	1.527583	1.176428	-3.677782
H	0.451035	-1.516464	1.799539
H	0.268399	-2.928689	0.758408
H	-2.378889	-1.160877	1.715437
H	-0.210377	-0.737043	-1.994922
H	-4.831391	-0.438679	-1.020754
H	-4.268192	1.156426	-0.580889
H	-5.735758	-1.964290	0.665213
H	-4.158572	1.835739	1.815047
H	-6.726227	-2.233232	2.904159
H	-5.146318	1.571734	4.054699
H	-6.434137	-0.466546	4.610494

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	1.341748
O1	C14	1.420863
O2	C10	1.201637
O3	C18	1.346808
O3	C17	1.350232
C4	C8	1.508946
C4	C7	1.510192
C4	C6	1.520477
C4	C5	1.490053
C5	C9	1.484844
C5	H26	1.087500
C5	C6	1.515612
C6	H27	1.084109
C6	C10	1.477099
C7	H30	1.092051
C7	H29	1.091157
C7	H28	1.089874
C8	H32	1.086935
C8	H31	1.091694
C8	H33	1.091491
C9	H34	1.086310
C9	C11	1.333623
C11	C13	1.498106
C11	C12	1.498379
C12	H37	1.092806
C12	H35	1.089285
C12	H36	1.092865
C13	H39	1.092734
C13	H38	1.087939
C13	H40	1.093303
C14	H41	1.092038
C14	C15	1.489419
C14	H42	1.091702
C15	C16	1.429474
C15	C17	1.352095
C16	H43	1.077905
C16	C18	1.354269
C17	H44	1.077521
C18	C19	1.489116
C19	C20	1.503960
C19	H46	1.094478
C19	H45	1.094577
C20	C22	1.390822
C20	C21	1.389894
C21	C23	1.387201
C21	H47	1.083555
C22	H48	1.083495
C22	C24	1.386323
C23	H49	1.082108
C23	C25	1.386712
C24	H50	1.082129
C24	C25	1.387306
C25	H51	1.081982

Total SCF energy

	Value	Units
Total Energy	-1079.73096197	Eh
Nuclear Repulsion	2071.16302816	Eh
Electronic Energy	-3150.89399014	Eh
One Electron Energy	-5580.61195812	Eh
Two Electron Energy	2429.71796798	Eh
Potential Energy	-2154.64345509	Eh
Kinetic Energy	1074.91249312	Eh
Virial Ratio	2.00448266
Dispersion correction	-0.023207233	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.89143	-22.87990	0.01153
y	6.78025	-7.12275	-0.34250
z	-8.89569	8.60733	-0.28836
μ [Debye]			1.13841

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73096197	Eh
Final Single Point Energy	-1079.75416921
Nuclear Repulsion	2071.16302816	Eh
Dispersion correction	-0.023207233	Eh

Report data

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