Spirodiclofen_CONF8_octanol

Title:	Spirodiclofen_CONF8_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/347044
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_CONF8_octanol
Cl	1.197454	-0.170043	2.288671
Cl	5.871016	0.853411	-0.102868
O	-2.094264	2.356337	-0.190253
O	-1.049691	-1.000794	0.154799
O	-0.278307	3.629367	-0.340880
O	0.616804	-1.380506	-1.289224
C	-2.419721	0.971539	-0.025197
C	-3.263973	0.508999	-1.211927
C	-3.167482	0.796156	1.297366
C	-4.632122	1.183007	-1.232266
C	-4.533168	1.473896	1.266386
C	-5.369618	0.990797	0.087299
C	-1.066034	0.327141	-0.002984
C	-0.091586	1.237885	-0.104954
C	-0.769063	2.537451	-0.229372
C	-0.401138	-3.267762	-0.141877
C	1.366092	1.135867	-0.079715
C	-0.174600	-1.817127	-0.509710
C	-1.861130	-3.657760	-0.454968
C	0.576671	-4.134189	-0.930862
C	-0.145665	-3.456687	1.359156
C	2.058826	0.506095	0.951613
C	2.117286	1.702852	-1.108020
C	-2.294902	-3.471079	-1.901475
C	3.441215	0.410719	0.956478
C	3.497489	1.624399	-1.128695
C	4.147149	0.972082	-0.092997
H	-2.720827	0.693683	-2.142278
H	-3.396356	-0.573499	-1.131281
H	-3.297331	-0.274448	1.476705
H	-2.553976	1.183556	2.114807
H	-5.215335	0.766871	-2.056325
H	-4.520495	2.250140	-1.444049
H	-4.410500	2.559461	1.215358
H	-5.048709	1.268930	2.206918
H	-6.323816	1.521702	0.062879
H	-5.606552	-0.070166	0.220272
H	-1.970231	-4.709778	-0.177743
H	-2.535082	-3.106990	0.205100
H	0.396823	-5.184392	-0.696946
H	1.611858	-3.912656	-0.668382
H	0.475095	-4.014744	-2.009196
H	-0.835706	-2.882301	1.976918
H	0.872855	-3.180657	1.633680
H	-0.279672	-4.510084	1.609726
H	1.609028	2.196040	-1.925745
H	-3.348497	-3.730237	-2.012613
H	-2.183450	-2.440070	-2.244782
H	-1.733504	-4.107982	-2.585414
H	3.953918	-0.087677	1.767446
H	4.054869	2.062846	-1.944796

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	1.728250
Cl2	C27	1.727975
O3	C7	1.432072
O3	C15	1.338092
O4	C18	1.368852
O4	C13	1.337376
O5	C15	1.202313
O6	C18	1.193566
C7	C9	1.529405
C7	C13	1.499403
C7	C8	1.528081
C8	H28	1.093009
C8	H29	1.093541
C8	C10	1.525297
C9	H31	1.093013
C9	C11	1.524923
C9	H30	1.093259
C10	C12	1.523843
C10	H33	1.093657
C10	H32	1.091961
C11	C12	1.524231
C11	H34	1.093665
C11	H35	1.091968
C12	H36	1.092223
C12	H37	1.095200
C13	C14	1.337685
C14	C17	1.461462
C14	C15	1.470825
C16	C21	1.534294
C16	C20	1.526206
C16	C18	1.513593
C16	C19	1.543276
C17	C22	1.392886
C17	C23	1.393978
C19	H39	1.092359
C19	H38	1.093389
C19	C24	1.521641
C20	H41	1.090681
C20	H42	1.089674
C20	H40	1.090866
C21	H44	1.090385
C21	H43	1.089819
C21	H45	1.091049
C22	C25	1.385684
C23	C26	1.382585
C23	H46	1.081774
C24	H48	1.092365
C24	H49	1.090223
C24	H47	1.090677
C25	H50	1.081172
C25	C27	1.383788
C26	H51	1.081170
C26	C27	1.385729

Solvation input


CPCM Dielectric	-0.02914710Eh
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	-2036.18835132	Eh
Nuclear Repulsion	3016.42006663	Eh
Electronic Energy	-5052.60841795	Eh
One Electron Energy	-8790.78206677	Eh
Two Electron Energy	3738.17364882	Eh
Potential Energy	-4066.16811906	Eh
Kinetic Energy	2029.97976774	Eh
Virial Ratio	2.00305845
Dispersion correction	-0.032639328	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-50.18496	48.16500	-2.01997
y	-27.98971	24.92002	-3.06969
z	-9.36282	9.60022	0.23740
μ [Debye]			9.35977

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2036.18835132	Eh
Final Single Point Energy	-2036.22099065
CPCM Dielectric	-0.0291471	Eh
Nuclear Repulsion	3016.42006663	Eh
Dispersion correction	-0.032639328	Eh

Report data

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