Spirodiclofen_CONF111_octanol

Title:	Spirodiclofen_CONF111_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/347082
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_CONF111_octanol
Cl	1.253184	1.831383	2.547486
Cl	5.867046	0.396607	0.228218
O	-2.062334	2.190776	-0.067459
O	-0.861590	-1.171317	0.009545
O	-0.254594	3.489140	-0.035897
O	-0.600937	-1.426472	-2.193220
C	-2.382369	0.790320	-0.091949
C	-3.185549	0.495501	-1.358661
C	-3.174254	0.441591	1.169298
C	-4.552939	1.170926	-1.329437
C	-4.544387	1.111490	1.183980
C	-5.335411	0.792286	-0.078324
C	-1.019420	0.165087	-0.086957
C	-0.060261	1.086524	-0.054425
C	-0.738829	2.390296	-0.050557
C	-0.287380	-3.350724	-0.741983
C	1.393287	0.918538	0.009258
C	-0.597678	-1.915086	-1.100810
C	-1.387270	-3.939089	0.161599
C	-0.138411	-4.162254	-2.025837
C	1.048375	-3.357573	0.018169
C	2.102907	1.242855	1.163674
C	2.110210	0.431761	-1.079563
C	-2.791886	-3.924029	-0.421740
C	3.476780	1.089357	1.244794
C	3.483489	0.264005	-1.025422
C	4.152989	0.596668	0.140430
H	-2.613481	0.806439	-2.235410
H	-3.321854	-0.587136	-1.430609
H	-3.300636	-0.644314	1.198414
H	-2.592216	0.718550	2.052104
H	-5.104964	0.881332	-2.226043
H	-4.435127	2.256896	-1.379901
H	-4.429623	2.194102	1.286669
H	-5.088759	0.776202	2.069193
H	-6.294420	1.314771	-0.062364
H	-5.563459	-0.278821	-0.103242
H	-1.095957	-4.970847	0.375995
H	-1.386449	-3.423602	1.124452
H	0.052869	-5.205594	-1.771482
H	0.700927	-3.813565	-2.628027
H	-1.030199	-4.132959	-2.651328
H	0.990602	-2.823324	0.966514
H	1.851228	-2.915487	-0.574536
H	1.329299	-4.388987	0.235971
H	1.585498	0.188485	-1.993212
H	-3.497421	-4.356862	0.288390
H	-3.142543	-2.912418	-0.639678
H	-2.864206	-4.504801	-1.341611
H	4.006937	1.344433	2.152164
H	4.018345	-0.115055	-1.885142

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	1.727232
Cl2	C27	1.727924
O3	C7	1.436767
O3	C15	1.338566
O4	C13	1.349147
O4	C18	1.362252
O5	C15	1.200898
O6	C18	1.196710
C7	C13	1.499524
C7	C8	1.528586
C7	C9	1.529522
C8	H28	1.092077
C8	C10	1.525388
C8	H29	1.093553
C9	H30	1.093622
C9	C11	1.525203
C9	H31	1.093079
C10	H33	1.093507
C10	H32	1.092016
C10	C12	1.523455
C11	H34	1.093510
C11	H35	1.091953
C11	C12	1.523490
C12	H36	1.092220
C12	H37	1.095398
C13	C14	1.330447
C14	C17	1.464608
C14	C15	1.469793
C16	C21	1.536919
C16	C18	1.511985
C16	C20	1.526124
C16	C19	1.540257
C17	C23	1.391568
C17	C22	1.393348
C19	H39	1.092160
C19	H38	1.093322
C19	C24	1.521005
C20	H40	1.090799
C20	H41	1.090278
C20	H42	1.089671
C21	H44	1.091472
C21	H45	1.090950
C21	H43	1.090008
C22	C25	1.384799
C23	H46	1.081323
C23	C26	1.384546
C24	H49	1.090270
C24	H48	1.092618
C24	H47	1.090600
C25	C27	1.385504
C25	H50	1.081411
C26	C27	1.384957
C26	H51	1.081146

Solvation input


CPCM Dielectric	-0.02988458Eh
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	-2036.18801991	Eh
Nuclear Repulsion	2985.65489956	Eh
Electronic Energy	-5021.84291948	Eh
One Electron Energy	-8728.81560144	Eh
Two Electron Energy	3706.97268197	Eh
Potential Energy	-4066.15188360	Eh
Kinetic Energy	2029.96386369	Eh
Virial Ratio	2.00306614
Dispersion correction	-0.032413060	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-48.34464	47.17375	-1.17089
y	-35.46684	31.91886	-3.54798
z	-12.37804	12.55453	0.17648
μ [Debye]			9.50724

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2036.18801991	Eh
Final Single Point Energy	-2036.22043297
CPCM Dielectric	-0.02988458	Eh
Nuclear Repulsion	2985.65489956	Eh
Dispersion correction	-0.032413060	Eh

Report data

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