Spirodiclofen_CONF84_octanol

Title:	Spirodiclofen_CONF84_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/347041
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_CONF84_octanol
Cl	1.374394	1.868779	-2.199872
Cl	5.736690	0.090820	0.347693
O	-2.104911	2.301451	0.315222
O	-1.114981	-1.091154	0.595446
O	-0.247964	3.521809	0.206347
O	0.181709	-1.450547	-1.189106
C	-2.477369	0.920098	0.421570
C	-3.300291	0.526295	-0.805624
C	-3.263078	0.712959	1.715509
C	-4.652716	1.231010	-0.831237
C	-4.615305	1.417289	1.677013
C	-5.428766	0.996931	0.458651
C	-1.144535	0.239698	0.434218
C	-0.146293	1.115351	0.314847
C	-0.772667	2.442463	0.261733
C	-0.355664	-3.331358	0.237643
C	1.297488	0.883518	0.316417
C	-0.379958	-1.892692	-0.231840
C	-0.368279	-4.251887	-0.994173
C	0.978995	-3.506007	0.981907
C	-1.506142	-3.671381	1.184523
C	2.095315	1.203079	-0.779844
C	1.911982	0.299182	1.420058
C	-1.625016	-4.176936	-1.848375
C	3.460168	0.969607	-0.780584
C	3.272755	0.045350	1.443286
C	4.034317	0.390006	0.339102
H	-2.727626	0.739504	-1.711743
H	-3.455040	-0.556274	-0.775052
H	-3.417885	-0.361364	1.848472
H	-2.665003	1.055796	2.563566
H	-5.221971	0.866931	-1.689195
H	-4.511601	2.303973	-0.989856
H	-4.471965	2.501637	1.671489
H	-5.158495	1.185284	2.595674
H	-6.373948	1.543802	0.432074
H	-5.685328	-0.064864	0.541224
H	0.508302	-4.042936	-1.611270
H	-0.242004	-5.274611	-0.628608
H	1.058094	-4.534372	1.338072
H	1.049290	-2.850009	1.851272
H	1.834115	-3.307803	0.334411
H	-1.475582	-4.739606	1.405761
H	-2.485926	-3.453864	0.759122
H	-1.427751	-3.144468	2.135386
H	1.312474	0.044981	2.284564
H	-1.537192	-4.845679	-2.705423
H	-2.516419	-4.478524	-1.297246
H	-1.801980	-3.174895	-2.243430
H	4.061347	1.226174	-1.641993
H	3.726734	-0.408997	2.313020

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	1.726083
Cl2	C27	1.728485
O3	C7	1.434633
O3	C15	1.340753
O4	C13	1.340908
O4	C18	1.366427
O5	C15	1.201403
O6	C18	1.194705
C7	C13	1.496513
C7	C9	1.527915
C7	C8	1.529146
C8	H29	1.094001
C8	H28	1.092911
C8	C10	1.525232
C9	C11	1.525149
C9	H31	1.092901
C9	H30	1.093533
C10	H33	1.093766
C10	H32	1.092107
C10	C12	1.523436
C11	H34	1.093795
C11	H35	1.092163
C11	C12	1.524082
C12	H36	1.092311
C12	H37	1.095468
C13	C14	1.333231
C14	C17	1.462277
C14	C15	1.468466
C16	C18	1.513527
C16	C19	1.537824
C16	C20	1.538098
C16	C21	1.528331
C17	C23	1.391788
C17	C22	1.392995
C19	H39	1.093411
C19	H38	1.092183
C19	C24	1.521403
C20	H42	1.090764
C20	H41	1.091362
C20	H40	1.091167
C21	H45	1.089919
C21	H43	1.091323
C21	H44	1.090072
C22	C25	1.384678
C23	H46	1.082312
C23	C26	1.384440
C24	H49	1.091545
C24	H47	1.090624
C24	H48	1.090549
C25	H50	1.081327
C25	C27	1.385381
C26	C27	1.384914
C26	H51	1.081187

Solvation input


CPCM Dielectric	-0.03316252Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2036.18813667	Eh
Nuclear Repulsion	2995.89612220	Eh
Electronic Energy	-5032.08425887	Eh
One Electron Energy	-8749.92072262	Eh
Two Electron Energy	3717.83646375	Eh
Potential Energy	-4066.16471657	Eh
Kinetic Energy	2029.97657990	Eh
Virial Ratio	2.00305992
Dispersion correction	-0.031904955	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-48.72305	46.95222	-1.77083
y	-34.19654	30.58910	-3.60744
z	8.88050	-7.33931	1.54118
μ [Debye]			10.93999

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2036.18813667	Eh
Final Single Point Energy	-2036.22004162
CPCM Dielectric	-0.03316252	Eh
Nuclear Repulsion	2995.8961222	Eh
Dispersion correction	-0.031904955	Eh

Report data

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