Spirodiclofen_CONF104_water

Title:	Spirodiclofen_CONF104_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/347036
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_CONF104_water
Cl	1.239673	1.831792	2.537370
Cl	5.871539	0.414984	0.243723
O	-2.055282	2.196561	-0.082141
O	-0.874971	-1.168552	0.043034
O	-0.242584	3.488172	-0.082566
O	-0.517065	-1.440755	-2.144912
C	-2.380200	0.794675	-0.076760
C	-3.191266	0.474069	-1.331210
C	-3.161678	0.470820	1.196682
C	-4.560227	1.146228	-1.305284
C	-4.531590	1.140371	1.208150
C	-5.331467	0.791422	-0.040467
C	-1.020188	0.167061	-0.070796
C	-0.056328	1.084992	-0.063083
C	-0.731057	2.387325	-0.073421
C	-0.301320	-3.361021	-0.666129
C	1.397963	0.919575	0.001318
C	-0.565509	-1.923985	-1.049170
C	-1.560145	-3.962762	-0.009776
C	0.095747	-4.145919	-1.913334
C	0.859127	-3.390683	0.338197
C	2.100544	1.244769	1.159673
C	2.122457	0.439236	-1.085204
C	-2.813673	-3.948733	-0.871278
C	3.474198	1.095789	1.249441
C	3.496328	0.277825	-1.024089
C	4.157616	0.608959	0.146870
H	-2.625715	0.766614	-2.218312
H	-3.325105	-0.610321	-1.376511
H	-3.288065	-0.614189	1.243756
H	-2.572008	0.762661	2.069120
H	-5.117808	0.835764	-2.191046
H	-4.446766	2.231380	-1.379177
H	-4.417862	2.225208	1.285488
H	-5.067669	0.823908	2.104915
H	-6.292094	1.310297	-0.028155
H	-5.553744	-0.280833	-0.040656
H	-1.310980	-4.993775	0.254511
H	-1.759726	-3.451280	0.934358
H	-0.662176	-4.114271	-2.694915
H	0.247776	-5.191507	-1.642841
H	1.030149	-3.776296	-2.336662
H	0.601665	-2.922386	1.287612
H	1.747179	-2.895399	-0.058772
H	1.122516	-4.428976	0.542934
H	1.604617	0.194675	-2.001828
H	-3.649452	-4.383060	-0.322067
H	-3.112572	-2.937371	-1.156316
H	-2.691387	-4.528926	-1.785700
H	3.998486	1.350981	2.160001
H	4.037219	-0.097197	-1.881509

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	1.727352
Cl2	C27	1.727582
O3	C7	1.439057
O3	C15	1.337923
O4	C18	1.363582
O4	C13	1.348298
O5	C15	1.204389
O6	C18	1.198544
C7	C8	1.527829
C7	C13	1.497854
C7	C9	1.528805
C8	H28	1.091962
C8	C10	1.525295
C8	H29	1.093557
C9	H30	1.093359
C9	C11	1.524824
C9	H31	1.092717
C10	C12	1.523306
C10	H33	1.093567
C10	H32	1.091723
C11	C12	1.523356
C11	H34	1.093520
C11	H35	1.091658
C12	H36	1.091873
C12	H37	1.095052
C13	C14	1.331046
C14	C17	1.465084
C14	C15	1.466778
C16	C18	1.510493
C16	C21	1.534988
C16	C20	1.526187
C16	C19	1.541925
C17	C23	1.391455
C17	C22	1.393254
C19	H39	1.092170
C19	H38	1.093123
C19	C24	1.521090
C20	H41	1.090657
C20	H40	1.089182
C20	H42	1.090383
C21	H44	1.091571
C21	H45	1.090570
C21	H43	1.089485
C22	C25	1.384622
C23	H46	1.080818
C23	C26	1.384670
C24	H49	1.089837
C24	H48	1.092447
C24	H47	1.090321
C25	C27	1.385542
C25	H50	1.081259
C26	C27	1.384954
C26	H51	1.080913

Solvation input


CPCM Dielectric	-0.03697210Eh
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	-2036.17496590	Eh
Nuclear Repulsion	2984.78844623	Eh
Electronic Energy	-5020.96341213	Eh
One Electron Energy	-8727.08348585	Eh
Two Electron Energy	3706.12007372	Eh
Potential Energy	-4066.13916070	Eh
Kinetic Energy	2029.96419480	Eh
Virial Ratio	2.00305955
Dispersion correction	-0.032217768	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-48.59001	47.28236	-1.30766
y	-35.61983	31.82469	-3.79515
z	-12.50600	12.77388	0.26788
μ [Debye]			10.22577

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2036.1749659	Eh
Final Single Point Energy	-2036.20718367
CPCM Dielectric	-0.0369721	Eh
Nuclear Repulsion	2984.78844623	Eh
Dispersion correction	-0.032217768	Eh

Report data

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