Resmethrin_RR_CONF1034_gas

Title:	Resmethrin_RR_CONF1034_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/416475
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_CONF1034_gas
O	1.649667	-1.488503	0.022518
O	1.238236	-0.283210	1.863252
O	-2.496362	-2.330909	-1.137344
C	1.986291	1.410311	-1.120676
C	3.227567	0.564887	-1.184252
C	2.498456	0.705327	0.122750
C	2.134704	2.911790	-1.141129
C	0.733829	0.927948	-1.812594
C	4.578592	1.161803	-1.339783
C	1.733484	-0.385961	0.772280
C	5.173038	1.401677	-2.509160
C	6.554081	1.978432	-2.582415
C	4.526455	1.114317	-3.830114
C	0.780998	-2.534067	0.468928
C	-0.625358	-2.282380	0.054113
C	-1.596409	-1.433467	0.677629
C	-1.237098	-2.792180	-1.040375
C	-2.709581	-1.503490	-0.089292
C	-4.052173	-0.865226	-0.000229
C	-4.216031	-0.091760	1.278893
C	-3.983668	1.277474	1.319095
C	-4.578531	-0.743362	2.453442
C	-4.118505	1.985190	2.504866
C	-4.714218	-0.040809	3.640098
C	-4.485203	1.327498	3.668604
H	3.091317	-0.391630	-1.679019
H	2.941478	1.368703	0.858746
H	3.015909	3.252258	-0.599035
H	1.260666	3.390387	-0.696053
H	2.227315	3.271611	-2.168014
H	0.694130	1.331562	-2.826574
H	-0.159977	1.270771	-1.287343
H	0.674924	-0.155533	-1.887554
H	5.117444	1.405222	-0.428422
H	6.972915	2.164072	-1.594196
H	7.233505	1.306570	-3.112967
H	6.557913	2.922557	-3.133002
H	4.499953	2.013265	-4.451116
H	5.097376	0.369085	-4.390265
H	3.505351	0.750489	-3.732584
H	0.859143	-2.660037	1.549286
H	1.162712	-3.437144	-0.006644
H	-1.469539	-0.853986	1.576880
H	-0.910902	-3.475682	-1.808176
H	-4.827444	-1.634461	-0.073330
H	-4.204914	-0.203650	-0.859003
H	-3.694144	1.796920	0.413315
H	-4.755226	-1.812344	2.437483
H	-3.936755	3.051775	2.518672
H	-4.999901	-0.561869	4.544494
H	-4.592000	1.877596	4.594166

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	1.430759
O1	C10	1.335952
O2	C10	1.202517
O3	C17	1.344589
O3	C18	1.352219
C4	C7	1.508935
C4	C5	1.503180
C4	C6	1.518362
C4	C8	1.509995
C5	H26	1.085488
C5	C9	1.485183
C5	C6	1.503190
C6	C10	1.482559
C6	H27	1.085369
C7	H29	1.091371
C7	H28	1.089177
C7	H30	1.092035
C8	H33	1.087667
C8	H31	1.092079
C8	H32	1.091927
C9	C11	1.333547
C9	H34	1.086367
C11	C12	1.498430
C11	C13	1.498521
C12	H36	1.092932
C12	H37	1.092947
C12	H35	1.089248
C13	H39	1.093202
C13	H40	1.088364
C13	H38	1.092910
C14	H42	1.089689
C14	H41	1.090481
C14	C15	1.487701
C15	C16	1.432608
C15	C17	1.353523
C16	H43	1.077287
C16	C18	1.353596
C17	H44	1.078470
C18	C19	1.489250
C19	H46	1.094763
C19	H45	1.094583
C19	C20	1.503746
C20	C21	1.389392
C20	C22	1.391243
C21	C23	1.387478
C21	H47	1.083552
C22	H48	1.083604
C22	C24	1.385693
C23	C25	1.386114
C23	H49	1.082048
C24	C25	1.387633
C24	H50	1.082151
C25	H51	1.081979

Total SCF energy

	Value	Units
Total Energy	-1079.72956197	Eh
Nuclear Repulsion	2116.98928892	Eh
Electronic Energy	-3196.71885089	Eh
One Electron Energy	-5672.30694371	Eh
Two Electron Energy	2475.58809282	Eh
Potential Energy	-2154.63809622	Eh
Kinetic Energy	1074.90853425	Eh
Virial Ratio	2.00448506
Dispersion correction	-0.024618716	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.11149	-20.02763	0.08386
y	15.28303	-15.26053	0.02250
z	-15.17717	14.34741	-0.82976
μ [Debye]			2.12061

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.72956197	Eh
Final Single Point Energy	-1079.75418069
Nuclear Repulsion	2116.98928892	Eh
Dispersion correction	-0.024618716	Eh

Report data

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