Spirodiclofen_CONF135_water

Title:	Spirodiclofen_CONF135_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/347026
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_CONF135_water
Cl	1.367627	1.934921	2.475693
Cl	5.869219	0.340684	0.045361
O	-2.037388	2.233797	-0.043026
O	-0.897329	-1.142935	0.188196
O	-0.206170	3.495747	-0.154339
O	-0.686526	-1.483622	-2.006729
C	-2.382679	0.838800	0.037101
C	-3.243879	0.474598	-1.171772
C	-3.122079	0.585729	1.351264
C	-4.602752	1.165893	-1.127617
C	-4.482348	1.274162	1.379760
C	-5.331690	0.878638	0.178435
C	-1.031312	0.191485	0.025817
C	-0.054931	1.092863	-0.034069
C	-0.710574	2.404812	-0.081556
C	-0.407154	-3.373863	-0.520158
C	1.397696	0.904639	-0.020208
C	-0.689665	-1.937362	-0.896522
C	-0.965137	-4.297059	-1.614576
C	1.127213	-3.492526	-0.492716
C	-0.967805	-3.751967	0.849868
C	2.156158	1.273356	1.088712
C	2.064176	0.356550	-1.111731
C	-2.478789	-4.275655	-1.770113
C	3.530232	1.107261	1.123002
C	3.436526	0.173682	-1.103670
C	4.155359	0.554501	0.017121
H	-2.708409	0.719848	-2.091047
H	-3.393717	-0.608592	-1.163575
H	-3.258733	-0.493940	1.454865
H	-2.497894	0.911058	2.186995
H	-5.195276	0.822856	-1.977729
H	-4.479487	2.244948	-1.254977
H	-4.351835	2.359607	1.400039
H	-4.989344	1.008876	2.309195
H	-6.285102	1.410131	0.201313
H	-5.566198	-0.189289	0.235334
H	-0.492821	-4.055306	-2.569149
H	-0.641879	-5.311601	-1.368236
H	1.400302	-4.515032	-0.228983
H	1.572242	-2.826466	0.248055
H	1.566592	-3.267242	-1.465029
H	-2.038296	-3.565230	0.934836
H	-0.466663	-3.222429	1.659606
H	-0.805957	-4.818533	1.011326
H	1.500380	0.074156	-1.989641
H	-2.782598	-4.930012	-2.587570
H	-2.988641	-4.624453	-0.871994
H	-2.859144	-3.278520	-2.000059
H	4.098910	1.398900	1.994999
H	3.931986	-0.255091	-1.963304

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	1.727184
Cl2	C27	1.727377
O3	C7	1.439327
O3	C15	1.338345
O4	C18	1.360460
O4	C13	1.350924
O5	C15	1.204101
O6	C18	1.199354
C7	C9	1.528981
C7	C13	1.498445
C7	C8	1.528294
C8	H29	1.093535
C8	H28	1.091761
C8	C10	1.525246
C9	C11	1.524823
C9	H31	1.092654
C9	H30	1.093203
C10	C12	1.523036
C10	H33	1.093515
C10	H32	1.091535
C11	C12	1.523484
C11	H34	1.093451
C11	H35	1.091454
C12	H36	1.091789
C12	H37	1.094851
C13	C14	1.330184
C14	C17	1.464836
C14	C15	1.467424
C16	C20	1.539193
C16	C18	1.511621
C16	C21	1.527830
C16	C19	1.536680
C17	C23	1.391409
C17	C22	1.393169
C19	C24	1.521773
C19	H38	1.092125
C19	H39	1.092920
C20	H41	1.091068
C20	H40	1.090711
C20	H42	1.090504
C21	H43	1.089973
C21	H44	1.089601
C21	H45	1.090792
C22	C25	1.384501
C23	H46	1.080897
C23	C26	1.384504
C24	H48	1.090058
C24	H47	1.090284
C24	H49	1.091707
C25	C27	1.385388
C25	H50	1.081123
C26	C27	1.384889
C26	H51	1.080878

Solvation input


CPCM Dielectric	-0.03645048Eh
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	-2036.17421755	Eh
Nuclear Repulsion	2976.25547605	Eh
Electronic Energy	-5012.42969359	Eh
One Electron Energy	-8710.09476399	Eh
Two Electron Energy	3697.66507040	Eh
Potential Energy	-4066.14070376	Eh
Kinetic Energy	2029.96648622	Eh
Virial Ratio	2.00305805
Dispersion correction	-0.031815079	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-49.01283	47.74156	-1.27127
y	-35.89040	32.12469	-3.76570
z	-10.93641	11.31869	0.38228
μ [Debye]			10.14900

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2036.17421755	Eh
Final Single Point Energy	-2036.20603263
CPCM Dielectric	-0.03645048	Eh
Nuclear Repulsion	2976.25547605	Eh
Dispersion correction	-0.031815079	Eh

Report data

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