Spirodiclofen_CONF80_octanol

Title:	Spirodiclofen_CONF80_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/347043
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_CONF80_octanol
Cl	1.519906	1.585510	2.345770
Cl	5.692766	0.309112	-0.760767
O	-2.130614	2.254846	0.156130
O	-1.250093	-1.135788	-0.336505
O	-0.255476	3.450440	0.137921
O	0.469147	-1.636816	1.004238
C	-2.525808	0.882321	0.043145
C	-3.436204	0.724596	-1.173803
C	-3.233451	0.466334	1.333579
C	-4.759621	1.458751	-0.987385
C	-4.558405	1.201662	1.509885
C	-5.461948	1.027504	0.295006
C	-1.208526	0.185959	-0.126981
C	-0.193899	1.052319	-0.081343
C	-0.799109	2.379865	0.088142
C	-0.652002	-3.431269	-0.191900
C	1.248176	0.865852	-0.242893
C	-0.360445	-2.007365	0.231186
C	-0.839747	-3.540839	-1.715654
C	0.483761	-4.332281	0.286446
C	-1.957788	-3.847794	0.506130
C	2.133015	1.108917	0.804478
C	1.777575	0.445293	-1.457722
C	0.369401	-3.151979	-2.553342
C	3.499673	0.944832	0.658443
C	3.139838	0.264122	-1.631269
C	3.987800	0.520350	-0.567002
H	-2.914712	1.077104	-2.067256
H	-3.629823	-0.341930	-1.317464
H	-3.417614	-0.610847	1.289898
H	-2.570740	0.642325	2.184764
H	-5.395605	1.261771	-1.852828
H	-4.588778	2.538903	-0.972142
H	-4.373556	2.265146	1.685537
H	-5.053018	0.824836	2.407545
H	-6.382369	1.599954	0.428958
H	-5.759032	-0.023351	0.210745
H	-1.103383	-4.581255	-1.924943
H	-1.705442	-2.950409	-2.023679
H	0.299334	-5.353479	-0.050222
H	0.553199	-4.353815	1.374340
H	1.455114	-4.026810	-0.102296
H	-2.818603	-3.283871	0.145338
H	-1.895381	-3.722710	1.588413
H	-2.147723	-4.903398	0.306341
H	1.109114	0.260503	-2.288378
H	0.125736	-3.210846	-3.614859
H	0.700336	-2.129776	-2.358227
H	1.220225	-3.811729	-2.381732
H	4.168701	1.137349	1.485802
H	3.527800	-0.066602	-2.584711

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	1.725869
Cl2	C27	1.728894
O3	C7	1.432749
O3	C15	1.339088
O4	C13	1.338896
O4	C18	1.368720
O5	C15	1.201726
O6	C18	1.192954
C7	C8	1.527960
C7	C13	1.499698
C7	C9	1.529387
C8	H28	1.092920
C8	C10	1.524850
C8	H29	1.093437
C9	H31	1.093012
C9	H30	1.093683
C9	C11	1.525547
C10	H33	1.093686
C10	H32	1.091910
C10	C12	1.524390
C11	H35	1.091986
C11	H34	1.093627
C11	C12	1.524025
C12	H36	1.092162
C12	H37	1.095288
C13	C14	1.334965
C14	C15	1.468803
C14	C17	1.463027
C16	C19	1.539182
C16	C18	1.513773
C16	C20	1.526629
C16	C21	1.538121
C17	C23	1.390303
C17	C22	1.392482
C19	C24	1.521503
C19	H38	1.093513
C19	H39	1.092206
C20	H42	1.089936
C20	H41	1.090320
C20	H40	1.090965
C21	H45	1.091004
C21	H44	1.091273
C21	H43	1.090496
C22	C25	1.384198
C23	H46	1.082117
C23	C26	1.385172
C24	H48	1.092010
C24	H47	1.090714
C24	H49	1.090239
C25	H50	1.081288
C25	C27	1.385701
C26	C27	1.384686
C26	H51	1.081177

Solvation input


CPCM Dielectric	-0.03348545Eh
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	-2036.18797049	Eh
Nuclear Repulsion	2999.39973406	Eh
Electronic Energy	-5035.58770455	Eh
One Electron Energy	-8756.92179624	Eh
Two Electron Energy	3721.33409169	Eh
Potential Energy	-4066.16389168	Eh
Kinetic Energy	2029.97592118	Eh
Virial Ratio	2.00306016
Dispersion correction	-0.031990491	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-47.99797	45.73637	-2.26160
y	-32.32806	28.81613	-3.51193
z	-11.96401	10.53177	-1.43225
μ [Debye]			11.22422

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2036.18797049	Eh
Final Single Point Energy	-2036.21996098
CPCM Dielectric	-0.03348545	Eh
Nuclear Repulsion	2999.39973406	Eh
Dispersion correction	-0.031990491	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License