Resmethrin_RR_CONF876_water

Title:	Resmethrin_RR_CONF876_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/445036
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_CONF876_water
O	1.652766	-2.157667	-0.125544
O	1.296568	-0.393434	1.203392
O	-2.556235	-2.906460	-1.129942
C	4.048834	0.517424	-0.034308
C	2.927574	1.263650	-0.690266
C	2.862298	-0.245648	-0.603490
C	5.349859	0.342300	-0.778779
C	4.235557	0.671673	1.454204
C	3.068689	1.907889	-2.015037
C	1.864548	-0.901617	0.261217
C	2.982204	3.220182	-2.254186
C	3.134858	3.765062	-3.642440
C	2.744814	4.258293	-1.200187
C	0.673292	-2.947428	0.576168
C	-0.703728	-2.692511	0.076137
C	-1.636004	-1.673931	0.467045
C	-1.323922	-3.406624	-0.891160
C	-2.740024	-1.847622	-0.297005
C	-4.037485	-1.127051	-0.410334
C	-4.214283	-0.132779	0.703500
C	-4.861598	-0.499946	1.879733
C	-3.709161	1.159300	0.590114
C	-5.007437	0.406443	2.920873
C	-3.848330	2.066956	1.631617
C	-4.498771	1.692943	2.800233
H	2.275818	1.774242	0.011583
H	3.076331	-0.781830	-1.521722
H	5.975171	1.230207	-0.664880
H	5.207879	0.170665	-1.845262
H	5.907354	-0.506564	-0.378740
H	4.664666	-0.230294	1.894892
H	3.312881	0.900620	1.982371
H	4.929961	1.491729	1.646693
H	3.264800	1.248141	-2.855753
H	3.301452	2.978081	-4.377681
H	2.244671	4.324305	-3.942212
H	3.971907	4.465614	-3.700184
H	3.560035	4.986287	-1.194908
H	1.832482	4.822344	-1.409447
H	2.663458	3.851349	-0.194556
H	0.751764	-2.785938	1.651737
H	0.960605	-3.977181	0.370404
H	-1.497740	-0.917888	1.222738
H	-1.025035	-4.267203	-1.469625
H	-4.856996	-1.850796	-0.397525
H	-4.089735	-0.618622	-1.378147
H	-5.257933	-1.503528	1.979931
H	-3.206248	1.459107	-0.321868
H	-5.517308	0.106556	3.827317
H	-3.454718	3.069777	1.527055
H	-4.611754	2.401018	3.610804

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	1.331201
O1	C14	1.440657
O2	C10	1.211835
O3	C17	1.351213
O3	C18	1.359669
C4	C5	1.498118
C4	C8	1.508087
C4	C6	1.521221
C4	C7	1.509163
C5	H26	1.085395
C5	C9	1.479857
C5	C6	1.513199
C6	H27	1.084643
C6	C10	1.474286
C7	H30	1.091514
C7	H29	1.089497
C7	H28	1.091956
C8	H31	1.091735
C8	H32	1.087524
C8	H33	1.091669
C9	C11	1.336707
C9	H34	1.086522
C11	C12	1.499149
C11	C13	1.498313
C12	H37	1.093050
C12	H35	1.089804
C12	H36	1.093183
C13	H39	1.092837
C13	H38	1.092972
C13	H40	1.087895
C14	C15	1.487010
C14	H41	1.090452
C14	H42	1.088705
C15	C16	1.435079
C15	C17	1.352872
C16	H43	1.077864
C16	C18	1.353810
C17	H44	1.079144
C18	C19	1.488446
C19	H45	1.093421
C19	C20	1.503483
C19	H46	1.094483
C20	C22	1.391931
C20	C21	1.391888
C21	C23	1.388086
C21	H47	1.083650
C22	C24	1.388501
C22	H48	1.083751
C23	H49	1.082378
C23	C25	1.388660
C24	C25	1.388749
C24	H50	1.082365
C25	H51	1.082202

Solvation input


CPCM Dielectric	-0.02984444Eh
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	-1079.74064430	Eh
Nuclear Repulsion	2079.78525403	Eh
Electronic Energy	-3159.52589833	Eh
One Electron Energy	-5599.28477963	Eh
Two Electron Energy	2439.75888131	Eh
Potential Energy	-2154.58251841	Eh
Kinetic Energy	1074.84187411	Eh
Virial Ratio	2.00455767
Dispersion correction	-0.022122847	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.98463	-22.47506	0.50957
y	20.09685	-20.19955	-0.10270
z	-5.54125	4.89029	-0.65096
μ [Debye]			2.11742

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.7406443	Eh
Final Single Point Energy	-1079.76276715
CPCM Dielectric	-0.02984444	Eh
Nuclear Repulsion	2079.78525403	Eh
Dispersion correction	-0.022122847	Eh

Report data

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