D13

Title:	D13
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396210
Program:	Orca 6.0.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C16H21AuOP
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

40
D13
Au	-0.381820	-2.372259	0.007782
C	-0.906827	-0.393076	-0.147294
C	-0.125569	0.642149	-0.488669
C	0.626580	2.901422	-0.298637
C	-0.571616	2.091942	-0.588455
H	-0.795590	2.340156	-1.652170
C	1.356191	0.658349	-0.803632
H	1.515573	0.604874	-1.894720
H	1.902156	-0.176773	-0.345123
C	1.820391	2.024219	-0.285781
P	0.183984	-4.640689	0.178980
C	-1.180196	-5.777545	-0.227933
C	1.546612	-5.149625	-0.918395
H	-1.955473	-0.112300	0.048880
C	0.725824	-5.155653	1.840623
H	-0.077889	-4.965338	2.567091
H	0.979763	-6.226542	1.852667
H	1.608848	-4.570521	2.137142
H	-2.024733	-5.596729	0.453198
H	-0.855524	-6.824886	-0.133256
H	-1.517722	-5.594316	-1.258578
H	1.272580	-4.949563	-1.964684
H	1.763107	-6.221958	-0.798384
H	2.448940	-4.568481	-0.677529
H	-1.468848	2.372812	-0.018307
H	2.085125	1.963100	0.791480
H	2.695029	2.465514	-0.784675
C	0.636796	4.304857	-0.060229
C	-0.568548	5.047923	-0.092554
C	1.852807	4.981941	0.211034
C	-0.549643	6.415361	0.131126
H	-1.521488	4.553353	-0.297312
C	1.863227	6.348455	0.444117
H	2.791756	4.426133	0.240052
C	0.667003	7.062651	0.401509
H	2.802990	6.861743	0.654904
H	0.655733	8.141794	0.577878
C	-1.818648	7.196775	0.089140
O	-1.871935	8.385998	0.279015
H	-2.732725	6.598983	-0.134215

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

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
Au1	P11	2.344188
Au1	C2	2.053496
C2	C3	1.341116
C2	H14	1.103167
C3	C5	1.520136
C3	C7	1.514951
C4	C28	1.423577
C4	C5	1.474763
C4	C10	1.481498
C5	H6	1.115018
C5	H25	1.099537
C7	C10	1.532727
C7	H8	1.103963
C7	H9	1.098061
C10	H27	1.099376
C10	H26	1.110995
P11	C12	1.821814
P11	C15	1.822042
P11	C13	1.822087
C12	H21	1.099875
C12	H20	1.100590
C12	H19	1.099944
C13	H24	1.099973
C13	H23	1.100532
C13	H22	1.099927
C15	H18	1.100016
C15	H17	1.100651
C15	H16	1.099968
C28	C30	1.417995
C28	C29	1.416350
C29	C31	1.385741
C29	H32	1.092987
C30	H34	1.091508
C30	C33	1.386289
C31	C38	1.490887
C31	C35	1.404393
C33	C35	1.393859
C33	H36	1.091352
C35	H37	1.093518
C38	O39	1.205464
C38	H40	1.114800

Solvation input


CPCM Dielectric	-0.08814420273993Eh
Parameters:
Epsilon	8.9300
Refrac	1.4242
Epsilon function type	CPCM

Total SCF energy

	Value	Units
Total Energy	-1173.75986859604086	Eh
Nuclear Repulsion	1537.88048134604037	Eh
Electronic Energy	-2711.54488913906880	Eh
One Electron Energy	-4689.65417418727975	Eh
Two Electron Energy	1978.10928504821118	Eh
Potential Energy	-2248.36017217374410	Eh
Kinetic Energy	1074.60030357770324	Eh
Virial Ratio	2.09227576494088
Dispersion correction	-0.016689581	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1173.7598686	Eh
Final Single Point Energy	-1173.77881162
CPCM Dielectric	-0.0881442	Eh
Nuclear Repulsion	1537.88048135	Eh
Zero point vibrational energy	0.32851571	Eh
Dispersion correction	-0.016689581	Eh


Total enthalpy	-1173.42605638	Eh
Final Gibbs free energy	-1173.49700578	Eh

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