C4

Title:	C4
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396221
Program:	Orca 6.0.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C16H20F3AuP
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

41
C4
C	-2.739801	-1.265122	-1.345980
H	-2.088831	-1.756012	-0.606501
H	-3.336147	-2.063727	-1.814540
C	-1.915014	-0.672157	-2.408658
C	-1.403785	-0.142498	-3.397179
H	-1.179289	0.269813	-4.374140
C	-3.158584	2.176586	-0.481057
H	-2.683282	3.045164	-0.016946
H	-3.838478	2.370676	-1.315810
C	-2.954338	0.927679	-0.038812
C	-3.671621	-0.237812	-0.681473
H	-4.273469	-0.779886	0.064661
H	-4.376520	0.146902	-1.431994
Au	0.264844	-0.122122	-1.946105
P	2.334492	0.066079	-0.921571
C	3.683052	-0.468097	-2.012267
C	2.749919	1.757130	-0.414268
C	2.457948	-0.960653	0.568256
H	2.295236	-2.015283	0.304196
H	3.452625	-0.844889	1.024019
H	1.690529	-0.653472	1.290690
H	3.527726	-1.516518	-2.304434
H	4.645760	-0.374232	-1.487742
H	3.697924	0.155492	-2.917619
H	2.754490	2.414994	-1.295004
H	3.743267	1.770755	0.058714
H	2.000949	2.123698	0.301433
C	-2.013352	0.648219	1.087146
C	-2.215545	-0.440009	1.949240
C	-0.900233	1.474768	1.315951
C	-1.351771	-0.685663	3.013290
H	-3.069608	-1.105400	1.805758
C	-0.039085	1.241023	2.381481
H	-0.698891	2.312072	0.643673
C	-0.264020	0.157616	3.233033
H	-1.534197	-1.533910	3.676462
H	0.815982	1.900740	2.546589
C	0.713069	-0.135488	4.338155
F	1.744924	-0.882220	3.901747
F	0.152196	-0.811053	5.346759
F	1.242978	0.982137	4.850353

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
C1	C4	1.470090
C1	H2	1.100711
C1	C11	1.537928
C1	H3	1.101339
C4	C5	1.232505
C4	Au14	2.295272
C5	H6	1.083906
C5	Au14	2.211414
C7	C10	1.340547
C7	H9	1.093956
C7	H8	1.093498
C10	C28	1.493765
C10	C11	1.511912
C11	H12	1.101263
C11	H13	1.099168
Au14	P15	2.317009
P15	C17	1.813723
P15	C18	1.813561
P15	C16	1.814821
C16	H22	1.099397
C16	H23	1.100338
C16	H24	1.099430
C17	H26	1.100290
C17	H25	1.099319
C17	H27	1.098889
C18	H20	1.100229
C18	H19	1.099294
C18	H21	1.097817
C28	C30	1.405194
C28	C29	1.402971
C29	H32	1.092134
C29	C31	1.392355
C30	H34	1.092508
C30	C33	1.389808
C31	C35	1.393775
C31	H36	1.092062
C33	C35	1.396248
C33	H37	1.092532
C35	C38	1.503964
C38	F40	1.337254
C38	F39	1.346397
C38	F41	1.338744

Solvation input


CPCM Dielectric	-0.07946420651181Eh
Parameters:
Epsilon	8.9300
Refrac	1.4242
Epsilon function type	CPCM

Total SCF energy

	Value	Units
Total Energy	-1397.25193555890814	Eh
Nuclear Repulsion	2081.39131523118704	Eh
Electronic Energy	-3478.56075601463453	Eh
One Electron Energy	-6085.60774744461469	Eh
Two Electron Energy	2607.04699142998015	Eh
Potential Energy	-2694.11604720586047	Eh
Kinetic Energy	1296.86411164695232	Eh
Virial Ratio	2.07740812858524
Dispersion correction	-0.024744134	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1397.25193556	Eh
Final Single Point Energy	-1397.28051362
CPCM Dielectric	-0.07946421	Eh
Nuclear Repulsion	2081.39131523	Eh
Zero point vibrational energy	0.32322627	Eh
Dispersion correction	-0.024744134	Eh


Total enthalpy	-1396.93207611	Eh
Final Gibbs free energy	-1397.00903324	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License