Spirodiclofen_CONF66_water

Title:	Spirodiclofen_CONF66_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/347007
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_CONF66_water
Cl	1.387668	1.601718	2.484169
Cl	5.774824	0.253708	-0.271511
O	-2.106652	2.253983	0.103689
O	-1.057176	-1.034861	-0.700640
O	-0.268757	3.483425	0.356578
O	0.258959	-1.664358	0.995443
C	-2.456707	0.896738	-0.209710
C	-3.247851	0.877770	-1.516634
C	-3.262325	0.305475	0.947463
C	-4.606599	1.551774	-1.363061
C	-4.624438	0.976357	1.087699
C	-5.405570	0.936723	-0.220164
C	-1.112592	0.252072	-0.333972
C	-0.128000	1.119466	-0.091596
C	-0.776408	2.409429	0.157518
C	-0.238736	-3.260076	-0.772963
C	1.319797	0.923284	-0.132236
C	-0.279233	-1.942986	-0.035169
C	-1.672482	-3.772563	-1.015341
C	0.453104	-3.028226	-2.124387
C	0.573671	-4.262473	0.040979
C	2.116924	1.133529	0.990607
C	1.939776	0.484788	-1.299049
C	-2.515607	-3.960735	0.236805
C	3.487192	0.938052	0.959496
C	3.305930	0.268431	-1.355453
C	4.066444	0.506197	-0.222552
H	-2.658858	1.351226	-2.305564
H	-3.391086	-0.166364	-1.807311
H	-3.400159	-0.761195	0.749421
H	-2.686009	0.387334	1.871997
H	-5.153416	1.456026	-2.302884
H	-4.475823	2.623609	-1.190960
H	-4.498343	2.012829	1.412537
H	-5.183199	0.472903	1.878809
H	-6.356879	1.459581	-0.103077
H	-5.646867	-0.102500	-0.466516
H	-2.188364	-3.102313	-1.706121
H	-1.577732	-4.727877	-1.537774
H	-0.108755	-2.353975	-2.770342
H	0.544025	-3.983543	-2.642562
H	1.459028	-2.624521	-1.997158
H	0.578267	-5.222328	-0.476453
H	0.167087	-4.426320	1.038364
H	1.610496	-3.943300	0.149838
H	1.339787	0.312935	-2.183020
H	-2.647747	-3.030413	0.793840
H	-3.511977	-4.312117	-0.031832
H	-2.085427	-4.696445	0.916264
H	4.087469	1.107084	1.842571
H	3.765402	-0.073105	-2.272334

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	1.726772
Cl2	C27	1.727631
O3	C7	1.436270
O3	C15	1.340377
O4	C18	1.368480
O4	C13	1.339296
O5	C15	1.204492
O6	C18	1.195594
C7	C8	1.527848
C7	C13	1.495888
C7	C9	1.528941
C8	H28	1.092467
C8	C10	1.524488
C8	H29	1.093264
C9	H31	1.092522
C9	H30	1.093620
C9	C11	1.524828
C10	H33	1.093413
C10	H32	1.091533
C10	C12	1.524092
C11	H34	1.093478
C11	H35	1.091574
C11	C12	1.523891
C12	H36	1.091824
C12	H37	1.094942
C13	C14	1.334369
C14	C15	1.465092
C14	C17	1.461593
C16	C20	1.535820
C16	C18	1.510201
C16	C21	1.525551
C16	C19	1.541758
C17	C23	1.392158
C17	C22	1.392979
C19	H39	1.092950
C19	H38	1.092038
C19	C24	1.521229
C20	H41	1.090597
C20	H40	1.089751
C20	H42	1.091351
C21	H43	1.090449
C21	H45	1.090288
C21	H44	1.089465
C22	C25	1.384490
C23	C26	1.384330
C23	H46	1.082093
C24	H48	1.090132
C24	H47	1.092359
C24	H49	1.089949
C25	H50	1.081076
C25	C27	1.385377
C26	C27	1.385056
C26	H51	1.080940

Solvation input


CPCM Dielectric	-0.04196915Eh
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	-2036.17630377	Eh
Nuclear Repulsion	3002.74193136	Eh
Electronic Energy	-5038.91823513	Eh
One Electron Energy	-8763.49876124	Eh
Two Electron Energy	3724.58052611	Eh
Potential Energy	-4066.16213978	Eh
Kinetic Energy	2029.98583601	Eh
Virial Ratio	2.00304951
Dispersion correction	-0.032364036	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-49.27008	47.39224	-1.87785
y	-32.88298	29.30379	-3.57919
z	-15.38091	13.07181	-2.30910
μ [Debye]			11.83202

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2036.17630377	Eh
Final Single Point Energy	-2036.20866781
CPCM Dielectric	-0.04196915	Eh
Nuclear Repulsion	3002.74193136	Eh
Dispersion correction	-0.032364036	Eh

Report data

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