Spirodiclofen_CONF104_gas

Title:	Spirodiclofen_CONF104_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/347120
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_gas
Cl	1.208580	1.663844	2.587724
Cl	5.839508	0.327230	0.250661
O	-2.081002	2.194409	-0.097817
O	-0.900173	-1.171755	0.038037
O	-0.257546	3.488927	-0.078798
O	-0.434341	-1.416983	-2.136827
C	-2.394201	0.803615	-0.086815
C	-3.197998	0.465319	-1.343357
C	-3.188206	0.481530	1.181578
C	-4.565232	1.141813	-1.335638
C	-4.555937	1.156553	1.178135
C	-5.348053	0.797905	-0.073806
C	-1.035586	0.169415	-0.070403
C	-0.075762	1.085130	-0.060254
C	-0.746640	2.403586	-0.077742
C	-0.266777	-3.347326	-0.670934
C	1.375798	0.904227	0.005912
C	-0.531034	-1.904973	-1.052726
C	-1.497720	-3.949753	0.034287
C	0.085731	-4.137036	-1.929943
C	0.927855	-3.373666	0.295215
C	2.070619	1.151815	1.186618
C	2.102442	0.482070	-1.102251
C	-2.795535	-3.907779	-0.759936
C	3.441589	0.978466	1.273282
C	3.473467	0.299750	-1.040514
C	4.132179	0.550445	0.151653
H	-2.624161	0.741785	-2.229839
H	-3.335223	-0.619639	-1.384814
H	-3.315396	-0.603914	1.240958
H	-2.606586	0.780696	2.057170
H	-5.120021	0.832911	-2.223888
H	-4.439656	2.224795	-1.411200
H	-4.429743	2.240374	1.239472
H	-5.103694	0.858465	2.074461
H	-6.308978	1.316176	-0.073091
H	-5.575105	-0.274142	-0.066672
H	-1.251609	-4.989058	0.269474
H	-1.644884	-3.454187	0.996315
H	-0.697452	-4.097150	-2.684853
H	0.248286	-5.183493	-1.668800
H	0.999671	-3.764373	-2.390732
H	0.710813	-2.866732	1.234516
H	1.811830	-2.908353	-0.143453
H	1.180967	-4.409206	0.526489
H	1.581018	0.297314	-2.030997
H	-3.600546	-4.375975	-0.194234
H	-3.113270	-2.886258	-0.977513
H	-2.718540	-4.436800	-1.709241
H	3.960964	1.174268	2.200147
H	4.022940	-0.026555	-1.911972

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	1.722900
Cl2	C27	1.724703
O3	C7	1.425666
O3	C15	1.350807
O4	C18	1.365151
O4	C13	1.352343
O5	C15	1.190453
O6	C18	1.192795
C7	C9	1.530687
C7	C13	1.499438
C7	C8	1.529520
C8	H29	1.094387
C8	H28	1.091592
C8	C10	1.525461
C9	C11	1.525240
C9	H31	1.092906
C9	H30	1.094483
C10	C12	1.524238
C10	H33	1.092854
C10	H32	1.091879
C11	C12	1.524281
C11	H34	1.092866
C11	H35	1.091922
C12	H36	1.091779
C12	H37	1.095850
C13	C14	1.326612
C14	C17	1.464285
C14	C15	1.479429
C16	C18	1.515249
C16	C21	1.536647
C16	C20	1.527419
C16	C19	1.541258
C17	C23	1.390774
C17	C22	1.392172
C19	H39	1.092127
C19	H38	1.093635
C19	C24	1.522129
C20	H41	1.090730
C20	H40	1.088511
C20	H42	1.089261
C21	H44	1.091035
C21	H45	1.090824
C21	H43	1.089209
C22	C25	1.384601
C23	H46	1.081012
C23	C26	1.384472
C24	H48	1.091696
C24	H49	1.089482
C24	H47	1.089619
C25	C27	1.384979
C25	H50	1.080355
C26	C27	1.384923
C26	H51	1.080664

Total SCF energy

	Value	Units
Total Energy	-2036.16148943	Eh
Nuclear Repulsion	2989.85560122	Eh
Electronic Energy	-5026.01709065	Eh
One Electron Energy	-8737.33580853	Eh
Two Electron Energy	3711.31871788	Eh
Potential Energy	-4066.18543590	Eh
Kinetic Energy	2030.02394647	Eh
Virial Ratio	2.00302338
Dispersion correction	-0.032439424	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-48.23834	47.29561	-0.94273
y	-34.55598	32.14868	-2.40729
z	-12.69114	12.80720	0.11606
μ [Debye]			6.57794

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2036.16148943	Eh
Final Single Point Energy	-2036.19392885
Nuclear Repulsion	2989.85560122	Eh
Dispersion correction	-0.032439424	Eh

Report data

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