Resmethrin_RS_CONF31_water

Title:	Resmethrin_RS_CONF31_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/444882
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_CONF31_water
O	2.405253	2.164388	-0.255369
O	1.723400	0.689365	1.274579
O	-1.689317	1.800322	-1.338239
C	4.138198	-1.050360	0.411154
C	3.065023	-1.370461	-0.568995
C	3.438153	0.095263	-0.293845
C	3.953351	-1.304259	1.887299
C	5.562490	-1.277580	-0.040606
C	1.747779	-1.922699	-0.171359
C	2.447271	0.969761	0.346346
C	0.646704	-1.864889	-0.924913
C	-0.644350	-2.469383	-0.469599
C	0.598800	-1.197587	-2.264954
C	1.393510	3.078660	0.184191
C	0.025338	2.611749	-0.183370
C	-1.113697	2.510638	0.676972
C	-0.386953	2.169687	-1.393876
C	-2.127681	2.019251	-0.073006
C	-3.532207	1.653562	0.243789
C	-3.720456	0.162207	0.394793
C	-3.369882	-0.469506	1.585773
C	-4.229112	-0.606254	-0.647014
C	-3.538665	-1.837646	1.738196
C	-4.396980	-1.977760	-0.498335
C	-4.055683	-2.596809	0.695605
H	3.414937	-1.691323	-1.546169
H	4.009308	0.576249	-1.078812
H	4.531727	-0.587862	2.472787
H	2.923567	-1.253712	2.226364
H	4.328238	-2.300351	2.129211
H	5.690270	-1.072275	-1.104050
H	6.254015	-0.636890	0.509501
H	5.857180	-2.313730	0.136031
H	1.688384	-2.428340	0.787364
H	-1.025120	-3.188745	-1.198967
H	-1.411757	-1.697983	-0.369255
H	-0.546604	-2.977498	0.489030
H	1.453953	-0.551650	-2.456164
H	-0.307763	-0.597914	-2.364046
H	0.559472	-1.942498	-3.064421
H	1.642825	4.016294	-0.310971
H	1.464548	3.246610	1.260140
H	-1.162368	2.772223	1.722430
H	0.108500	2.060249	-2.345607
H	-4.201366	2.035604	-0.530739
H	-3.804415	2.155427	1.173220
H	-2.968203	0.117468	2.403662
H	-4.507751	-0.128657	-1.578815
H	-3.267906	-2.312301	2.672479
H	-4.798524	-2.561706	-1.316381
H	-4.189856	-3.664046	0.814239

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	1.338268
O1	C14	1.432735
O2	C10	1.210053
O3	C17	1.354872
O3	C18	1.356800
C4	C6	1.516423
C4	C8	1.511398
C4	C7	1.509184
C4	C5	1.488241
C5	C9	1.482637
C5	H26	1.086398
C5	C6	1.537296
C6	C10	1.468482
C6	H27	1.083392
C7	H30	1.091449
C7	H29	1.085346
C7	H28	1.091119
C8	H31	1.090592
C8	H33	1.091627
C8	H32	1.091471
C9	C11	1.335497
C9	H34	1.085518
C11	C13	1.497764
C11	C12	1.496511
C12	H36	1.092722
C12	H35	1.092907
C12	H37	1.089360
C13	H40	1.093429
C13	H38	1.088615
C13	H39	1.091459
C14	H41	1.089266
C14	H42	1.091293
C14	C15	1.491644
C15	C17	1.353044
C15	C16	1.431018
C16	H43	1.078785
C16	C18	1.353548
C17	H44	1.078537
C18	C19	1.485524
C19	H46	1.090783
C19	C20	1.510755
C19	H45	1.092531
C20	C21	1.392981
C20	C22	1.390908
C21	H47	1.083894
C21	C23	1.386913
C22	C24	1.389717
C22	H48	1.083509
C23	H49	1.082355
C23	C25	1.389472
C24	H50	1.082326
C24	C25	1.387515
C25	H51	1.082160

Solvation input


CPCM Dielectric	-0.03317113Eh
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	-1079.73660857	Eh
Nuclear Repulsion	2237.51180037	Eh
Electronic Energy	-3317.24840894	Eh
One Electron Energy	-5915.59764710	Eh
Two Electron Energy	2598.34923816	Eh
Potential Energy	-2154.61512091	Eh
Kinetic Energy	1074.87851234	Eh
Virial Ratio	2.00451967
Dispersion correction	-0.028492789	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.92870	-10.57928	0.34943
y	-14.17172	14.48107	0.30935
z	-0.59117	-0.07041	-0.66158
μ [Debye]			2.05789

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73660857	Eh
Final Single Point Energy	-1079.76510136
CPCM Dielectric	-0.03317113	Eh
Nuclear Repulsion	2237.51180037	Eh
Dispersion correction	-0.028492789	Eh

Report data

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