Spirodiclofen_CONF79_water

Title:	Spirodiclofen_CONF79_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346999
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_CONF79_water
Cl	1.727302	1.359370	2.348246
Cl	5.399837	-0.438187	-1.116324
O	-1.946782	2.707465	0.468414
O	-1.392933	-0.676088	-0.510944
O	0.061734	3.664356	0.547465
O	-0.457947	-1.409791	1.380209
C	-2.529654	1.425098	0.170434
C	-3.463778	1.599972	-1.030042
C	-3.290521	0.949001	1.412117
C	-4.343927	0.381041	-1.283751
C	-4.187514	-0.256206	1.145679
C	-5.119840	-0.009670	-0.032852
C	-1.303980	0.611109	-0.128188
C	-0.190376	1.331219	-0.005424
C	-0.611030	2.682107	0.366542
C	-0.875182	-3.003989	-0.401864
C	1.188636	0.917996	-0.262127
C	-0.869632	-1.657816	0.283553
C	0.385637	-3.072110	-1.298326
C	-0.856415	-4.101094	0.659912
C	-2.116020	-3.180103	-1.281361
C	2.154269	0.895341	0.741020
C	1.562412	0.505513	-1.538287
C	1.725419	-3.041289	-0.578721
C	3.454271	0.487551	0.491382
C	2.852628	0.089784	-1.815272
C	3.786371	0.087327	-0.792718
H	-4.106927	2.456537	-0.808762
H	-2.880272	1.856688	-1.917136
H	-2.586486	0.744389	2.221811
H	-3.918034	1.784315	1.735684
H	-3.747626	-0.464779	-1.633783
H	-5.033435	0.620545	-2.095344
H	-4.766744	-0.454531	2.049364
H	-3.595782	-1.157167	0.967685
H	-5.820568	0.791753	0.222594
H	-5.720287	-0.900716	-0.226476
H	0.304404	-4.002515	-1.866735
H	0.342883	-2.264770	-2.034504
H	-0.782233	-5.072628	0.170537
H	-1.776714	-4.095270	1.245562
H	-0.020359	-4.016492	1.351519
H	-2.126604	-2.504277	-2.135995
H	-3.038293	-3.036074	-0.716090
H	-2.126205	-4.197877	-1.672569
H	0.828071	0.518293	-2.332826
H	1.863068	-2.141726	0.022598
H	1.855627	-3.902875	0.076172
H	2.536479	-3.065428	-1.306782
H	4.188581	0.474340	1.285048
H	3.120324	-0.228504	-2.812897

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	1.726499
Cl2	C27	1.727472
O3	C7	1.439791
O3	C15	1.339871
O4	C18	1.367062
O4	C13	1.345842
O5	C15	1.204225
O6	C18	1.197353
C7	C9	1.532111
C7	C8	1.531114
C7	C13	1.501343
C8	H29	1.092391
C8	H28	1.093759
C8	C10	1.524737
C9	H30	1.092308
C9	H31	1.093717
C9	C11	1.525814
C10	C12	1.522972
C10	H33	1.091543
C10	H32	1.092478
C11	C12	1.522809
C11	H35	1.092501
C11	H34	1.091552
C12	H36	1.094784
C12	H37	1.091783
C13	C14	1.331820
C14	C15	1.462945
C14	C17	1.462301
C16	C18	1.510632
C16	C21	1.531081
C16	C19	1.548531
C16	C20	1.526879
C17	C23	1.392277
C17	C22	1.392575
C19	C24	1.521117
C19	H39	1.093428
C19	H38	1.093317
C20	H40	1.090353
C20	H42	1.088332
C20	H41	1.090858
C21	H45	1.090418
C21	H43	1.089611
C21	H44	1.091267
C22	C25	1.385142
C23	C26	1.383549
C23	H46	1.081995
C24	H47	1.090754
C24	H49	1.090171
C24	H48	1.090032
C25	H50	1.081338
C25	C27	1.385418
C26	H51	1.080844
C26	C27	1.384738

Solvation input


CPCM Dielectric	-0.04152374Eh
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	-2036.17316266	Eh
Nuclear Repulsion	3063.69423869	Eh
Electronic Energy	-5099.86740135	Eh
One Electron Energy	-8885.12456310	Eh
Two Electron Energy	3785.25716174	Eh
Potential Energy	-4066.14650698	Eh
Kinetic Energy	2029.97334432	Eh
Virial Ratio	2.00305414
Dispersion correction	-0.035918857	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-44.51884	42.31753	-2.20130
y	-31.06664	27.78811	-3.27853
z	-11.27074	9.01082	-2.25992
μ [Debye]			11.56497

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2036.17316266	Eh
Final Single Point Energy	-2036.20908152
CPCM Dielectric	-0.04152374	Eh
Nuclear Repulsion	3063.69423869	Eh
Dispersion correction	-0.035918857	Eh

Report data

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