Resmethrin_RR_CONF76_water

Title:	Resmethrin_RR_CONF76_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/409098
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_CONF76_water
O	1.750638	-2.122091	-0.116233
O	1.051310	-1.165198	-2.015745
O	-2.165960	-2.782597	1.610931
C	1.640279	1.347125	-0.161828
C	2.580126	1.295465	-1.333204
C	2.402158	0.067226	-0.471300
C	2.041392	2.071542	1.100257
C	0.155727	1.424900	-0.427174
C	3.886343	1.983781	-1.327339
C	1.671703	-1.108993	-0.977054
C	4.427071	2.687462	-2.327695
C	5.776910	3.322412	-2.171887
C	3.786072	2.917526	-3.661918
C	0.899302	-3.266732	-0.320111
C	-0.466628	-2.982474	0.194393
C	-1.539700	-2.287519	-0.456296
C	-0.911166	-3.255687	1.443253
C	-2.541929	-2.191129	0.447099
C	-3.860401	-1.507174	0.421685
C	-3.793369	-0.192439	1.162789
C	-3.402706	0.967017	0.497959
C	-4.059708	-0.127248	2.527314
C	-3.280159	2.168545	1.181856
C	-3.935221	1.073140	3.214843
C	-3.543999	2.224455	2.544408
H	2.080155	1.241508	-2.294185
H	3.199853	-0.161460	0.227283
H	1.850534	3.142194	1.002654
H	3.092712	1.941517	1.352798
H	1.454256	1.709055	1.946070
H	-0.404503	0.908826	0.355279
H	-0.136119	1.001136	-1.385811
H	-0.163677	2.468908	-0.422912
H	4.463773	1.893583	-0.411718
H	5.718618	4.405424	-2.307874
H	6.213359	3.128698	-1.192282
H	6.472880	2.954694	-2.930442
H	3.703032	3.988600	-3.864445
H	4.405772	2.502790	-4.461607
H	2.791059	2.487156	-3.756066
H	1.367670	-4.066534	0.250224
H	0.890931	-3.561033	-1.369414
H	-1.561498	-1.908358	-1.465059
H	-0.464228	-3.764504	2.283318
H	-4.630950	-2.148933	0.855324
H	-4.132007	-1.336838	-0.620587
H	-3.187754	0.928005	-0.563856
H	-4.369414	-1.020070	3.057567
H	-2.976702	3.061171	0.649913
H	-4.145542	1.109291	4.275997
H	-3.447447	3.159983	3.079808

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	1.441021
O1	C10	1.331770
O2	C10	1.211167
O3	C17	1.351458
O3	C18	1.358562
C4	C6	1.521307
C4	C5	1.502699
C4	C7	1.509480
C4	C8	1.510083
C5	C6	1.511000
C5	H26	1.084604
C5	C9	1.476488
C6	C10	1.474057
C6	H27	1.084727
C7	H29	1.089017
C7	H28	1.091901
C7	H30	1.091570
C8	H33	1.091783
C8	H32	1.087996
C8	H31	1.091981
C9	C11	1.337261
C9	H34	1.086243
C11	C13	1.497985
C11	C12	1.499834
C12	H35	1.093072
C12	H36	1.089788
C12	H37	1.093159
C13	H39	1.093406
C13	H38	1.093212
C13	H40	1.088179
C14	H42	1.089826
C14	H41	1.088271
C14	C15	1.487038
C15	C16	1.434518
C15	C17	1.353481
C16	H43	1.077887
C16	C18	1.352729
C17	H44	1.079054
C18	C19	1.485533
C19	H45	1.092540
C19	H46	1.090466
C19	C20	1.510714
C20	C22	1.391803
C20	C21	1.392464
C21	H47	1.084056
C21	C23	1.387949
C22	C24	1.388929
C22	H48	1.083613
C23	H49	1.082511
C23	C25	1.388987
C24	C25	1.388547
C24	H50	1.082400
C25	H51	1.082214

Solvation input


CPCM Dielectric	-0.02986231Eh
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	-1079.74047692	Eh
Nuclear Repulsion	2145.96482345	Eh
Electronic Energy	-3225.70530037	Eh
One Electron Energy	-5731.47873680	Eh
Two Electron Energy	2505.77343643	Eh
Potential Energy	-2154.59415059	Eh
Kinetic Energy	1074.85367367	Eh
Virial Ratio	2.00454648
Dispersion correction	-0.025048727	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.71855	-16.49333	0.22522
y	21.99682	-21.72946	0.26736
z	-7.03202	7.69369	0.66168
μ [Debye]			1.90214

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.74047692	Eh
Final Single Point Energy	-1079.76552564
CPCM Dielectric	-0.02986231	Eh
Nuclear Repulsion	2145.96482345	Eh
Dispersion correction	-0.025048727	Eh

Report data

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