Spirodiclofen_CONF61_water

Title:	Spirodiclofen_CONF61_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/347009
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C21H24Cl2O4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

51
Spirodiclofen_CONF61_water
Cl	1.598375	1.436975	2.328629
Cl	5.594221	0.086789	-0.973389
O	-2.123486	2.312767	0.244863
O	-1.283090	-1.063409	-0.452043
O	-0.217240	3.462312	0.282517
O	0.015261	-1.656050	1.269861
C	-2.555577	0.954980	0.056237
C	-3.469694	0.883558	-1.165670
C	-3.266089	0.476112	1.322459
C	-4.786425	1.615251	-0.933701
C	-4.584473	1.211206	1.540867
C	-5.489939	1.108795	0.319674
C	-1.256550	0.244814	-0.157941
C	-0.221180	1.078632	-0.069709
C	-0.788849	2.407375	0.175883
C	-0.705574	-3.359879	-0.313385
C	1.204985	0.828350	-0.274351
C	-0.585748	-1.978181	0.287232
C	0.099825	-3.384547	-1.632119
C	-0.169742	-4.386446	0.679807
C	-2.176609	-3.670750	-0.616532
C	2.133677	0.979144	0.752670
C	1.671083	0.432596	-1.524112
C	1.605069	-3.221492	-1.481926
C	3.484817	0.755058	0.551477
C	3.016779	0.201704	-1.754147
C	3.909975	0.367834	-0.709341
H	-2.945029	1.282074	-2.037097
H	-3.673125	-0.171027	-1.369393
H	-3.460236	-0.594736	1.213810
H	-2.600535	0.595782	2.180514
H	-5.423038	1.476280	-1.809382
H	-4.607722	2.690916	-0.850326
H	-4.391907	2.262680	1.771221
H	-5.079555	0.790370	2.417949
H	-6.410189	1.671836	0.487487
H	-5.784288	0.064406	0.173006
H	-0.113750	-4.343390	-2.112000
H	-0.289776	-2.618572	-2.307047
H	-0.194191	-5.375669	0.221203
H	-0.785608	-4.425252	1.579220
H	0.856968	-4.189404	0.984608
H	-2.258037	-4.708672	-0.940471
H	-2.582393	-3.046887	-1.412362
H	-2.804552	-3.550090	0.267714
H	0.965617	0.309882	-2.335333
H	1.876635	-2.332024	-0.912099
H	2.060926	-4.080389	-0.989754
H	2.070770	-3.125284	-2.463117
H	4.189474	0.876841	1.362343
H	3.356872	-0.103569	-2.733572

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C22	1.726211
Cl2	C27	1.727829
O3	C15	1.339763
O3	C7	1.437313
O4	C13	1.341137
O4	C18	1.367341
O5	C15	1.204575
O6	C18	1.196052
C7	C8	1.527667
C7	C13	1.495887
C7	C9	1.528875
C8	H28	1.092462
C8	C10	1.524128
C8	H29	1.093177
C9	H30	1.093715
C9	H31	1.092493
C9	C11	1.525189
C10	H33	1.093591
C10	H32	1.091516
C10	C12	1.523935
C11	H35	1.091550
C11	H34	1.093500
C11	C12	1.523702
C12	H36	1.091804
C12	H37	1.094943
C13	C14	1.332302
C14	C17	1.462349
C14	C15	1.465647
C16	C20	1.525577
C16	C18	1.511353
C16	C19	1.545424
C16	C21	1.533781
C17	C23	1.391320
C17	C22	1.392832
C19	C24	1.521481
C19	H39	1.092719
C19	H38	1.093289
C20	H42	1.088973
C20	H40	1.090632
C20	H41	1.090752
C21	H44	1.089592
C21	H43	1.090344
C21	H45	1.091221
C22	C25	1.384295
C23	C26	1.384603
C23	H46	1.082045
C24	H47	1.090690
C24	H49	1.090353
C24	H48	1.089836
C25	H50	1.081146
C25	C27	1.385772
C26	H51	1.080800
C26	C27	1.384564

Solvation input


CPCM Dielectric	-0.04154987Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2036.17567886	Eh
Nuclear Repulsion	3010.66684399	Eh
Electronic Energy	-5046.84252285	Eh
One Electron Energy	-8779.38777518	Eh
Two Electron Energy	3732.54525233	Eh
Potential Energy	-4066.16270228	Eh
Kinetic Energy	2029.98702342	Eh
Virial Ratio	2.00304862
Dispersion correction	-0.033033774	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-45.55858	43.40880	-2.14978
y	-30.48237	26.96004	-3.52233
z	-10.84020	8.88325	-1.95696
μ [Debye]			11.60855

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2036.17567886	Eh
Final Single Point Energy	-2036.20871263
CPCM Dielectric	-0.04154987	Eh
Nuclear Repulsion	3010.66684399	Eh
Dispersion correction	-0.033033774	Eh

Report data

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