Resmethrin_RS_CONF138_water

Title:	Resmethrin_RS_CONF138_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/463437
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C22H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

51
Resmethrin_RS_CONF138_water
O	2.281280	1.574597	0.261185
O	2.213169	2.042493	-1.921555
O	-1.873358	1.937349	1.355841
C	3.468215	-1.112784	-0.293956
C	2.064878	-1.316563	-0.771267
C	2.872977	-0.122287	-1.274295
C	3.763196	-0.772773	1.146914
C	4.520934	-2.015763	-0.896706
C	0.860849	-1.140733	0.084107
C	2.431866	1.262418	-1.017649
C	0.486527	-1.984404	1.049488
C	-0.773551	-1.764667	1.828270
C	1.268030	-3.201001	1.436816
C	1.599122	2.795057	0.612619
C	0.132985	2.551757	0.628156
C	-0.761678	2.458739	-0.488753
C	-0.602402	2.223940	1.715692
C	-1.960393	2.074851	0.007159
C	-3.236077	1.674060	-0.638455
C	-3.379165	0.169091	-0.624531
C	-2.570764	-0.612814	-1.447172
C	-4.265698	-0.462264	0.240453
C	-2.646192	-1.996815	-1.406041
C	-4.346023	-1.849453	0.282327
C	-3.534799	-2.620350	-0.537952
H	1.955730	-2.081838	-1.536508
H	3.224122	-0.224235	-2.294664
H	4.613947	-0.093586	1.223259
H	2.925718	-0.332013	1.678603
H	4.035777	-1.688341	1.675344
H	4.304814	-2.257756	-1.938116
H	5.506680	-1.548144	-0.859825
H	4.578235	-2.954468	-0.341684
H	0.207989	-0.301505	-0.138065
H	-1.445284	-2.621938	1.738356
H	-1.313292	-0.875955	1.501777
H	-0.555666	-1.654692	2.894018
H	0.652300	-4.098179	1.332108
H	1.562920	-3.154075	2.488059
H	2.167400	-3.342571	0.840070
H	1.880997	3.604615	-0.059471
H	1.960632	3.040946	1.609362
H	-0.537384	2.639826	-1.527698
H	-0.365199	2.158045	2.766201
H	-3.225001	2.043569	-1.664920
H	-4.088423	2.138943	-0.137790
H	-1.869602	-0.132932	-2.120526
H	-4.899588	0.133331	0.886596
H	-2.009973	-2.589958	-2.050296
H	-5.040484	-2.326981	0.961538
H	-3.592470	-3.700470	-0.502240

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	1.441655
O1	C10	1.324971
O2	C10	1.213833
O3	C18	1.358464
O3	C17	1.351649
C4	C6	1.515407
C4	C7	1.509546
C4	C8	1.512249
C4	C5	1.496231
C5	C9	1.487369
C5	H26	1.087728
C5	C6	1.527205
C6	H27	1.083905
C6	C10	1.475755
C7	H29	1.085510
C7	H28	1.091284
C7	H30	1.091697
C8	H32	1.091661
C8	H33	1.092016
C8	H31	1.090781
C9	H34	1.086228
C9	C11	1.335612
C11	C13	1.496956
C11	C12	1.497525
C12	H36	1.089829
C12	H37	1.093338
C12	H35	1.092805
C13	H40	1.088584
C13	H39	1.092828
C13	H38	1.093168
C14	H42	1.088415
C14	H41	1.089285
C14	C15	1.486268
C15	C17	1.353142
C15	C16	1.434071
C16	C18	1.352855
C16	H43	1.078196
C17	H44	1.078970
C18	C19	1.484864
C19	H45	1.091004
C19	H46	1.092371
C19	C20	1.511820
C20	C22	1.390233
C20	C21	1.393422
C21	H47	1.084122
C21	C23	1.386665
C22	C24	1.390143
C22	H48	1.083536
C23	H49	1.082431
C23	C25	1.389963
C24	H50	1.082422
C24	C25	1.387524
C25	H51	1.082248

Solvation input


CPCM Dielectric	-0.03031711Eh
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	-1079.73400990	Eh
Nuclear Repulsion	2281.10619099	Eh
Electronic Energy	-3360.84020089	Eh
One Electron Energy	-6001.71501281	Eh
Two Electron Energy	2640.87481192	Eh
Potential Energy	-2154.59504504	Eh
Kinetic Energy	1074.86103514	Eh
Virial Ratio	2.00453359
Dispersion correction	-0.031489548	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.20981	-10.26271	-0.05290
y	-18.83519	17.86466	-0.97053
z	6.22248	-5.12771	1.09478
μ [Debye]			3.72116

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.7340099	Eh
Final Single Point Energy	-1079.76549944
CPCM Dielectric	-0.03031711	Eh
Nuclear Repulsion	2281.10619099	Eh
Dispersion correction	-0.031489548	Eh

Report data

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