Resmethrin_RR_CONF444_water

Title:	Resmethrin_RR_CONF444_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/445125
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_CONF444_water
O	1.158988	-1.506042	-1.249046
O	0.794420	0.655916	-1.700698
O	-2.263588	-2.243517	1.473110
C	3.413053	0.956089	0.037337
C	3.748492	1.127655	-1.412838
C	2.956792	-0.081694	-0.977949
C	4.491592	0.501072	0.988601
C	2.428662	1.911994	0.662799
C	5.123098	0.931973	-1.935183
C	1.539201	-0.232318	-1.349477
C	5.965525	1.914242	-2.265696
C	7.331567	1.616779	-2.804151
C	5.638548	3.369764	-2.130652
C	-0.211294	-1.844961	-1.523323
C	-1.060324	-1.697154	-0.312135
C	-1.538396	-0.498915	0.315260
C	-1.532534	-2.717577	0.441124
C	-2.259362	-0.888023	1.392118
C	-3.053647	-0.138804	2.399947
C	-4.531095	-0.187882	2.091968
C	-5.131203	0.836485	1.365448
C	-5.307600	-1.271864	2.492585
C	-6.481047	0.781428	1.045691
C	-6.656836	-1.331542	2.170526
C	-7.247809	-0.305018	1.445346
H	3.161930	1.894058	-1.911067
H	3.505440	-1.016481	-0.935830
H	4.050701	0.056876	1.882759
H	5.102862	1.347632	1.307495
H	5.155985	-0.239359	0.544416
H	1.859603	1.430597	1.460698
H	1.722634	2.329758	-0.051376
H	2.972015	2.748644	1.106337
H	5.458480	-0.094630	-2.052816
H	7.509379	0.546468	-2.906300
H	7.476784	2.078646	-3.784172
H	8.106803	2.028183	-2.152533
H	6.412469	3.880521	-1.552260
H	5.615651	3.856841	-3.108968
H	4.684136	3.555208	-1.640614
H	-0.184554	-2.887467	-1.835548
H	-0.589225	-1.255784	-2.358995
H	-1.377042	0.519331	0.000537
H	-1.430339	-3.789018	0.363173
H	-2.708142	0.895338	2.399563
H	-2.863307	-0.539781	3.398667
H	-4.537136	1.686263	1.049837
H	-4.857077	-2.073918	3.065298
H	-6.934102	1.588633	0.484606
H	-7.248040	-2.180673	2.488606
H	-8.299859	-0.350328	1.195734

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	1.333050
O1	C14	1.437973
O2	C10	1.211204
O3	C18	1.357918
O3	C17	1.350618
C4	C7	1.508373
C4	C6	1.521832
C4	C5	1.498320
C4	C8	1.507973
C5	C9	1.483468
C5	C6	1.509451
C5	H26	1.086122
C6	H27	1.084719
C6	C10	1.473189
C7	H29	1.091791
C7	H30	1.089475
C7	H28	1.091427
C8	H31	1.091886
C8	H33	1.091761
C8	H32	1.087680
C9	H34	1.086385
C9	C11	1.335580
C11	C12	1.498162
C11	C13	1.497897
C12	H36	1.093092
C12	H37	1.093092
C12	H35	1.089778
C13	H39	1.093101
C13	H38	1.092869
C13	H40	1.088774
C14	H42	1.090096
C14	H41	1.088585
C14	C15	1.486498
C15	C17	1.353383
C15	C16	1.434557
C16	H43	1.077920
C16	C18	1.353078
C17	H44	1.079123
C18	C19	1.485913
C19	H46	1.092911
C19	C20	1.510004
C19	H45	1.090332
C20	C21	1.391865
C20	C22	1.392290
C21	C23	1.388292
C21	H47	1.083812
C22	H48	1.083634
C22	C24	1.388424
C23	H49	1.082430
C23	C25	1.388529
C24	H50	1.082460
C24	C25	1.388844
C25	H51	1.082205

Solvation input


CPCM Dielectric	-0.02950713Eh
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	-1079.74018738	Eh
Nuclear Repulsion	2039.97047625	Eh
Electronic Energy	-3119.71066363	Eh
One Electron Energy	-5519.35901408	Eh
Two Electron Energy	2399.64835045	Eh
Potential Energy	-2154.60244581	Eh
Kinetic Energy	1074.86225843	Eh
Virial Ratio	2.00453819
Dispersion correction	-0.022480800	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.90327	-29.10790	0.79537
y	15.00137	-15.25056	-0.24920
z	-3.23552	3.67448	0.43896
μ [Debye]			2.39442

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.74018738	Eh
Final Single Point Energy	-1079.76266818
CPCM Dielectric	-0.02950713	Eh
Nuclear Repulsion	2039.97047625	Eh
Dispersion correction	-0.022480800	Eh

Report data

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