Resmethrin_RR_CONF99_gas

Title:	Resmethrin_RR_CONF99_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/409496
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_CONF99_gas
O	1.598799	-2.022325	-0.511336
O	0.715730	-0.769534	-2.145127
O	-2.164174	-2.977304	1.393478
C	1.383480	1.410260	0.061192
C	2.223854	1.587125	-1.161001
C	2.150346	0.226669	-0.514095
C	1.892846	1.923329	1.386036
C	-0.119215	1.487716	-0.065442
C	3.489755	2.365394	-1.143572
C	1.414293	-0.873209	-1.169436
C	4.577319	2.082889	-1.861938
C	5.799306	2.949064	-1.804332
C	4.672226	0.903775	-2.781096
C	0.731026	-3.114334	-0.835448
C	-0.586689	-2.935147	-0.166750
C	-1.676312	-2.105793	-0.580940
C	-0.950861	-3.434079	1.038384
C	-2.599067	-2.161282	0.406588
C	-3.872363	-1.423361	0.629570
C	-3.622100	-0.043728	1.195982
C	-3.101172	0.111868	2.478123
C	-3.870797	1.091525	0.434917
C	-2.835837	1.374355	2.983712
C	-3.607189	2.357711	0.938986
C	-3.087426	2.502734	2.215128
H	1.654353	1.656989	-2.084867
H	3.007375	-0.086840	0.071791
H	1.626418	2.973895	1.521176
H	2.975817	1.840847	1.478735
H	1.443495	1.362544	2.207234
H	-0.478969	1.164682	-1.039378
H	-0.445832	2.519000	0.079037
H	-0.618387	0.882050	0.693233
H	3.505486	3.253506	-0.517529
H	6.034817	3.362204	-2.788289
H	5.679408	3.781262	-1.111637
H	6.674410	2.373789	-1.491565
H	5.487063	0.240320	-2.479650
H	3.756938	0.317269	-2.818720
H	4.900885	1.229084	-3.799103
H	1.239492	-4.000409	-0.456985
H	0.623918	-3.217528	-1.915850
H	-1.739681	-1.525326	-1.485822
H	-0.462646	-4.104286	1.727712
H	-4.521249	-1.995998	1.296982
H	-4.403376	-1.337959	-0.320032
H	-2.896892	-0.761993	3.085057
H	-4.273110	0.987059	-0.565827
H	-2.431590	1.478789	3.982256
H	-3.807724	3.230461	0.331200
H	-2.880161	3.488441	2.610406

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	1.431978
O1	C10	1.337014
O2	C10	1.204455
O3	C17	1.344196
O3	C18	1.352396
C4	C7	1.509273
C4	C5	1.493742
C4	C6	1.523130
C4	C8	1.510009
C5	C9	1.486106
C5	H26	1.087539
C5	C6	1.508221
C6	H27	1.084458
C6	C10	1.476813
C7	H29	1.090056
C7	H28	1.092216
C7	H30	1.091221
C8	H33	1.091601
C8	H31	1.087348
C8	H32	1.091375
C9	H34	1.086702
C9	C11	1.333662
C11	C12	1.498943
C11	C13	1.498055
C12	H35	1.092850
C12	H37	1.092965
C12	H36	1.089383
C13	H40	1.092909
C13	H38	1.093161
C13	H39	1.087730
C14	H42	1.090591
C14	H41	1.089450
C14	C15	1.488502
C15	C17	1.354217
C15	C16	1.430615
C16	H43	1.076926
C16	C18	1.352689
C17	H44	1.078288
C18	C19	1.488466
C19	H46	1.091335
C19	C20	1.512231
C19	H45	1.092888
C20	C21	1.392646
C20	C22	1.389197
C21	C23	1.385603
C21	H47	1.083389
C22	H48	1.083632
C22	C24	1.388093
C23	H49	1.082318
C23	C25	1.388257
C24	C25	1.385541
C24	H50	1.082271
C25	H51	1.082045

Total SCF energy

	Value	Units
Total Energy	-1079.72995427	Eh
Nuclear Repulsion	2187.82932740	Eh
Electronic Energy	-3267.55928166	Eh
One Electron Energy	-5814.19774886	Eh
Two Electron Energy	2546.63846720	Eh
Potential Energy	-2154.63896643	Eh
Kinetic Energy	1074.90901217	Eh
Virial Ratio	2.00448498
Dispersion correction	-0.027074200	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.21665	-18.04411	0.17254
y	17.66917	-17.61951	0.04966
z	-3.30085	3.77174	0.47090
μ [Debye]			1.28098

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.72995427	Eh
Final Single Point Energy	-1079.75702847
Nuclear Repulsion	2187.8293274	Eh
Dispersion correction	-0.027074200	Eh

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