D3

Title:	D3
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396195
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
D3
Au	-0.376958	-2.895463	-0.006576
C	-0.771102	-0.888414	-0.184789
C	0.081758	0.095127	-0.506802
C	0.968128	2.303158	-0.297693
C	-0.270499	1.569986	-0.612706
H	-0.453234	1.834737	-1.680772
C	1.569093	0.019625	-0.786773
H	1.751080	-0.042869	-1.873846
H	2.052727	-0.846998	-0.316907
C	2.103107	1.354228	-0.255637
P	0.041049	-5.192709	0.200462
C	-1.378845	-6.248443	-0.233470
C	1.398431	-5.796646	-0.854319
H	-1.804231	-0.541078	-0.014658
C	0.504009	-5.717226	1.882749
H	-0.307868	-5.469373	2.582171
H	0.692415	-6.801069	1.915255
H	1.411313	-5.181694	2.198749
H	-2.231902	-6.003509	0.416141
H	-1.124923	-7.312481	-0.112762
H	-1.670146	-6.060872	-1.277342
H	1.161798	-5.596156	-1.909622
H	1.548981	-6.877954	-0.715189
H	2.327143	-5.265574	-0.598783
H	-1.162211	1.907349	-0.064949
H	2.327581	1.278371	0.830333
H	3.020238	1.738901	-0.724002
C	1.061911	3.705878	-0.059541
C	-0.102983	4.511049	-0.081534
C	2.314780	4.310792	0.199393
C	-0.003304	5.870921	0.141947
H	-1.079260	4.064566	-0.273674
C	2.400238	5.675044	0.428125
H	3.223108	3.706253	0.218354
C	1.245724	6.455179	0.397698
H	3.367228	6.140126	0.626375
H	1.315217	7.532043	0.573620
C	-1.228527	6.752636	0.126063
F	-1.418142	7.340313	1.313295
F	-1.109596	7.731151	-0.778572
F	-2.337271	6.069142	-0.164839

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	2.344128
Au1	C2	2.053133
C2	H14	1.103151
C2	C3	1.341050
C3	C5	1.520036
C3	C7	1.515338
C4	C10	1.480005
C4	C28	1.425880
C4	C5	1.473422
C5	H6	1.115460
C5	H25	1.099546
C7	C10	1.532463
C7	H8	1.103971
C7	H9	1.098049
C10	H27	1.099304
C10	H26	1.111519
P11	C15	1.821960
P11	C12	1.821804
P11	C13	1.822029
C12	H20	1.100556
C12	H21	1.099867
C12	H19	1.099861
C13	H24	1.099928
C13	H23	1.100568
C13	H22	1.099934
C15	H18	1.099932
C15	H17	1.100577
C15	H16	1.099894
C28	C30	1.415150
C28	C29	1.416249
C29	C31	1.381713
C29	H32	1.090588
C30	H34	1.091278
C30	C33	1.385931
C31	C38	1.509584
C31	C35	1.402440
C33	H36	1.091180
C33	C35	1.393714
C35	H37	1.093350
C38	F39	1.338222
C38	F40	1.337909
C38	F41	1.334579

Solvation input


CPCM Dielectric	-0.08379482793808Eh
Parameters:
Epsilon	8.9300
Refrac	1.4242
Epsilon function type	CPCM

Total SCF energy

	Value	Units
Total Energy	-1397.25822084148786	Eh
Nuclear Repulsion	1853.42774590861222	Eh
Electronic Energy	-3250.59597427798053	Eh
One Electron Energy	-5631.54025949691277	Eh
Two Electron Energy	2380.94428521893224	Eh
Potential Energy	-2694.15352265980437	Eh
Kinetic Energy	1296.89530181831651	Eh
Virial Ratio	2.07738706346029
Dispersion correction	-0.017479116	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1397.25822084	Eh
Final Single Point Energy	-1397.278618
CPCM Dielectric	-0.08379483	Eh
Nuclear Repulsion	1853.42774591	Eh
Zero point vibrational energy	0.32390898	Eh
Dispersion correction	-0.017479116	Eh


Total enthalpy	-1396.93016382	Eh
Final Gibbs free energy	-1397.0070861	Eh

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