Resmethrin_RR_CONF301_water

Title:	Resmethrin_RR_CONF301_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/463172
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_RR_CONF301_water
O	1.164056	-1.389865	-1.321493
O	2.197704	-1.898143	0.592955
O	-1.924758	-2.905653	1.341762
C	1.276866	1.481326	-0.041231
C	2.130606	1.355923	-1.257922
C	2.276818	0.335072	-0.149162
C	1.610514	2.520740	1.001431
C	-0.206757	1.229689	-0.165250
C	3.252471	2.288453	-1.543931
C	1.883024	-1.080877	-0.246222
C	4.363053	1.958988	-2.208778
C	5.440536	2.963162	-2.480757
C	4.621994	0.583928	-2.742087
C	0.536870	-2.688312	-1.356947
C	-0.646585	-2.693700	-0.459216
C	-1.885021	-2.011105	-0.682935
C	-0.732044	-3.216311	0.786272
C	-2.619355	-2.160651	0.443102
C	-3.910101	-1.565468	0.882803
C	-3.696562	-0.136349	1.326085
C	-3.093590	0.145934	2.549941
C	-4.035781	0.919585	0.485953
C	-2.832065	1.457155	2.922113
C	-3.777242	2.233008	0.857261
C	-3.171338	2.505518	2.075655
H	1.602978	0.992321	-2.135681
H	3.146477	0.457350	0.486904
H	2.684069	2.661873	1.126100
H	1.201460	2.229600	1.970776
H	1.173921	3.486321	0.738264
H	-0.722603	2.179927	-0.317345
H	-0.610322	0.779294	0.744216
H	-0.463123	0.588229	-1.005332
H	3.138322	3.313714	-1.202878
H	5.193551	3.948642	-2.086478
H	6.387794	2.648162	-2.035763
H	5.622466	3.063264	-3.553775
H	5.598280	0.218535	-2.414781
H	3.871310	-0.144151	-2.439560
H	4.650227	0.596720	-3.834855
H	1.249376	-3.471183	-1.098417
H	0.247617	-2.823009	-2.397315
H	-2.174521	-1.459802	-1.564131
H	-0.058651	-3.812947	1.381242
H	-4.340167	-2.160297	1.691093
H	-4.617980	-1.592545	0.053486
H	-2.824044	-0.664453	3.217081
H	-4.505780	0.713047	-0.468339
H	-2.362526	1.661311	3.875825
H	-4.048997	3.042848	0.192540
H	-2.967222	3.527874	2.365901

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	1.329886
O1	C14	1.442423
O2	C10	1.212916
O3	C18	1.358338
O3	C17	1.351904
C4	C5	1.491622
C4	C7	1.509585
C4	C6	1.524943
C4	C8	1.509914
C5	C9	1.486605
C5	C6	1.514220
C5	H26	1.086765
C6	H27	1.084361
C6	C10	1.472890
C7	H28	1.089946
C7	H30	1.091887
C7	H29	1.091658
C8	H32	1.092176
C8	H31	1.091871
C8	H33	1.087627
C9	H34	1.086512
C9	C11	1.335650
C11	C12	1.497768
C11	C13	1.497417
C12	H37	1.092926
C12	H36	1.092951
C12	H35	1.089784
C13	H40	1.093208
C13	H38	1.092600
C13	H39	1.088645
C14	H42	1.088199
C14	H41	1.089674
C14	C15	1.485435
C15	C16	1.431681
C15	C17	1.353391
C16	C18	1.352616
C16	H43	1.079005
C17	H44	1.078620
C18	C19	1.487819
C19	C20	1.511449
C19	H45	1.091838
C19	H46	1.090684
C20	C21	1.393227
C20	C22	1.391362
C21	C23	1.387879
C21	H47	1.083724
C22	H48	1.083619
C22	C24	1.389170
C23	H49	1.082457
C23	C25	1.389483
C24	C25	1.387755
C24	H50	1.082380
C25	H51	1.082182

Solvation input


CPCM Dielectric	-0.03025415Eh
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	-1079.73598826	Eh
Nuclear Repulsion	2195.64747118	Eh
Electronic Energy	-3275.38345945	Eh
One Electron Energy	-5830.71081755	Eh
Two Electron Energy	2555.32735811	Eh
Potential Energy	-2154.59896448	Eh
Kinetic Energy	1074.86297621	Eh
Virial Ratio	2.00453361
Dispersion correction	-0.027661574	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.05684	-15.70044	-0.64360
y	18.78177	-17.91603	0.86573
z	-8.23465	7.05745	-1.17720
μ [Debye]			4.05854

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73598826	Eh
Final Single Point Energy	-1079.76364984
CPCM Dielectric	-0.03025415	Eh
Nuclear Repulsion	2195.64747118	Eh
Dispersion correction	-0.027661574	Eh

Report data

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