Resmethrin_RS_CONF4_water

Title:	Resmethrin_RS_CONF4_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/415730
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_RS_CONF4_water
O	2.166518	1.897425	-0.777031
O	2.263663	0.905436	1.225028
O	-2.154279	2.705729	-0.865984
C	4.207450	-1.120960	-0.149707
C	2.840432	-1.643575	-0.416237
C	3.166890	-0.176411	-0.721110
C	4.714522	-0.974134	1.263343
C	5.296887	-1.502587	-1.125067
C	1.912967	-2.030549	0.675310
C	2.505892	0.895120	0.038475
C	0.580928	-1.996439	0.589244
C	-0.282935	-2.410797	1.739808
C	-0.148780	-1.500065	-0.621158
C	1.430446	3.009753	-0.240883
C	-0.031507	2.736204	-0.217316
C	-0.808198	2.024130	0.755734
C	-0.908530	3.121487	-1.173750
C	-2.087977	2.034144	0.313061
C	-3.345359	1.435284	0.834804
C	-3.607392	0.047167	0.294404
C	-3.696627	-1.037036	1.161366
C	-3.753523	-0.177773	-1.073982
C	-3.923367	-2.320082	0.677106
C	-3.974097	-1.458062	-1.560571
C	-4.059711	-2.535125	-0.686401
H	2.732704	-2.223988	-1.328986
H	3.287817	0.052464	-1.773220
H	5.213523	-1.896954	1.565190
H	5.450777	-0.170911	1.323578
H	3.939342	-0.768770	1.995751
H	4.914912	-1.606325	-2.141266
H	6.088045	-0.750614	-1.140719
H	5.749024	-2.454586	-0.840893
H	2.361140	-2.379089	1.601070
H	-0.899785	-1.575019	2.081018
H	0.304165	-2.764917	2.586961
H	-0.974616	-3.205010	1.448257
H	0.483054	-1.435605	-1.505868
H	-0.558827	-0.502588	-0.436234
H	-0.997698	-2.144987	-0.859207
H	1.644086	3.832959	-0.920207
H	1.808283	3.282947	0.744258
H	-0.459283	1.564643	1.666890
H	-0.790200	3.686983	-2.085176
H	-4.187313	2.092190	0.600063
H	-3.277951	1.391968	1.922256
H	-3.585784	-0.878163	2.227564
H	-3.696598	0.650464	-1.769661
H	-3.989486	-3.150386	1.368465
H	-4.080941	-1.615571	-2.626157
H	-4.232628	-3.533363	-1.066954

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	1.437543
O1	C10	1.335979
O2	C10	1.211069
O3	C18	1.358517
O3	C17	1.348876
C4	C7	1.508440
C4	C5	1.487583
C4	C8	1.511238
C4	C6	1.517050
C5	H26	1.087012
C5	C9	1.483717
C5	C6	1.533653
C6	H27	1.083486
C6	C10	1.470397
C7	H29	1.091268
C7	H30	1.086048
C7	H28	1.091655
C8	H31	1.090563
C8	H33	1.091552
C8	H32	1.091622
C9	H34	1.085988
C9	C11	1.335252
C11	C13	1.497977
C11	C12	1.497247
C12	H37	1.092794
C12	H35	1.093368
C12	H36	1.089842
C13	H38	1.089073
C13	H39	1.094210
C13	H40	1.092361
C14	C15	1.487512
C14	H41	1.088481
C14	H42	1.089908
C15	C17	1.353654
C15	C16	1.434268
C16	C18	1.354213
C16	H43	1.078460
C17	H44	1.079113
C18	C19	1.487232
C19	H46	1.090400
C19	H45	1.093396
C19	C20	1.512469
C20	C22	1.394429
C20	C21	1.391072
C21	H47	1.083654
C21	C23	1.390009
C22	H48	1.083137
C22	C24	1.387286
C23	C25	1.387078
C23	H49	1.082476
C24	C25	1.389808
C24	H50	1.082450
C25	H51	1.082220

Solvation input


CPCM Dielectric	-0.02956659Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1079.73722921	Eh
Nuclear Repulsion	2231.39211200	Eh
Electronic Energy	-3311.12934121	Eh
One Electron Energy	-5902.76741500	Eh
Two Electron Energy	2591.63807379	Eh
Potential Energy	-2154.59652486	Eh
Kinetic Energy	1074.85929565	Eh
Virial Ratio	2.00453821
Dispersion correction	-0.029466963	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.44631	-11.51911	-0.07280
y	-15.72347	15.68254	-0.04093
z	2.44937	-3.21273	-0.76336
μ [Debye]			1.95188

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73722921	Eh
Final Single Point Energy	-1079.76669617
CPCM Dielectric	-0.02956659	Eh
Nuclear Repulsion	2231.392112	Eh
Dispersion correction	-0.029466963	Eh

Report data

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