IRC_TSEF4

Title:	IRC_TSEF4
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/484855
Program:	Orca 6.1.x - CURRENT
Author:	Garcia Padilla, Eduardo
Formula:	C16H20F3AuP
Calculation type:	Single point
Method:	DFT ( wb97x-d3bj )

JOB |

Atomic coordinates [Å]

41
IRC_TSEF4
Au	0.143882	-2.688780	0.488855
C	1.082771	-0.420943	1.668456
C	-0.091961	-0.804732	1.398013
C	0.082469	1.765495	2.246363
C	1.197439	1.384357	2.917542
H	1.113351	0.796447	3.825412
C	-1.393070	-0.113986	1.583476
H	-2.169229	-0.793594	1.961789
H	-1.727492	0.245792	0.597339
C	-1.202893	1.083500	2.564952
P	0.288464	-4.752821	-0.509922
C	1.787228	-4.964949	-1.513758
C	0.305553	-6.125775	0.678888
H	2.153422	-0.507228	1.611749
C	-1.097356	-5.104118	-1.630058
H	-1.128696	-4.345486	-2.426484
H	-0.975637	-6.102315	-2.078753
H	-2.042223	-5.068382	-1.067310
H	1.807990	-4.204196	-2.308514
H	1.799589	-5.968714	-1.966449
H	2.675957	-4.839245	-0.877367
H	1.170164	-6.019763	1.351051
H	0.371627	-7.086533	0.144772
H	-0.616320	-6.103020	1.279150
H	2.168570	1.812189	2.691704
H	-2.069167	1.749832	2.462344
H	-1.173636	0.698013	3.592535
C	0.145079	2.691346	1.084991
C	-0.931262	3.548036	0.803408
C	1.274056	2.725665	0.252658
C	-0.873993	4.426757	-0.274595
H	-1.817280	3.548655	1.440987
C	1.331798	3.596632	-0.833686
H	2.113545	2.052309	0.439401
C	0.257361	4.447976	-1.095157
H	-1.714574	5.096341	-0.476004
H	2.213007	3.607078	-1.478440
C	0.283111	5.398524	-2.265446
F	-0.707560	5.135464	-3.137376
F	0.115308	6.673089	-1.869119
F	1.435698	5.343316	-2.947876

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	C3	2.105191
Au1	P11	2.297548
C2	H14	1.075618
C2	C3	1.265081
C3	C7	1.484726
C4	C28	1.486575
C4	C10	1.489554
C4	C5	1.356063
C5	H6	1.084867
C5	H25	1.084960
C7	H9	1.101701
C7	H8	1.098822
C7	C10	1.559947
C10	H27	1.097899
C10	H26	1.097706
P11	C12	1.816309
P11	C13	1.816195
P11	C15	1.816208
C12	H20	1.101193
C12	H19	1.100370
C12	H21	1.100288
C13	H23	1.101227
C13	H22	1.100270
C13	H24	1.100310
C15	H17	1.101154
C15	H16	1.100363
C15	H18	1.100335
C28	C30	1.403048
C28	C29	1.404178
C29	H32	1.091575
C29	C31	1.391949
C30	C33	1.393578
C30	H34	1.092256
C31	H36	1.093382
C31	C35	1.397760
C33	C35	1.395553
C33	H37	1.091946
C35	C38	1.507906
C38	F41	1.340603
C38	F39	1.345694
C38	F40	1.345269

Solvation input


CPCM Dielectric	-0.07660648679181Eh
Parameters:
Epsilon	8.9300
Refrac	1.4242
Epsilon function type	CPCM
Radii (Å):
Au	2.1700
C	1.8500
H	1.2000
P	2.1200
F	1.7300

Total SCF energy

	Value	Units
Total Energy	-1397.92041464757858	Eh
Nuclear Repulsion	1917.00555594611660	Eh
Electronic Energy	-3314.84550834040874	Eh
One Electron Energy	-5758.49407204243926	Eh
Two Electron Energy	2443.64856370203051	Eh
Potential Energy	-2696.09834781401969	Eh
Kinetic Energy	1298.17793316644111	Eh
Virial Ratio	2.07683267365195

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	1.474264511	-1.251839816	0.222424694
y	302.542350140	-306.546436251	-4.004086112
z	-49.392093858	51.245336158	1.853242299
μ [Debye]			11.229077104

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1397.92041465	Eh
Dispersion correction	-0.11105484	Eh
Final Single Point Energy	-1398.03146949	Eh
CPCM Dielectric	-0.07660649	Eh
Nuclear Repulsion	1917.00555595	Eh

Report data

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