SP_constrF15

Title:	SP_constrF15
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/485059
Program:	Orca 6.1.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C15H18F3AuP
Calculation type:	Single point
Method:	DFT ( wb97x-d3bj )

JOB |

Atomic coordinates [Å]

38
SP_constrF15
Au	-0.042704	-2.114638	0.180767
C	1.523010	0.304330	0.954201
C	0.322830	-0.267457	1.034438
C	0.627708	2.371884	1.633270
C	1.903537	1.664059	1.625612
H	2.253736	1.476853	2.641838
C	-0.810585	0.436554	1.715380
H	-1.319529	-0.211208	2.432001
H	-1.551873	0.736145	0.968447
C	-0.362099	1.735813	2.498666
P	-0.432337	-4.177267	-0.776965
C	0.680262	-4.568235	-2.152992
C	-0.248445	-5.569482	0.368666
H	2.347439	-0.123680	0.392755
C	-2.096229	-4.372167	-1.467978
H	-2.261633	-3.614815	-2.236693
H	-2.210361	-5.366427	-1.906392
H	-2.836543	-4.236606	-0.677143
H	0.567948	-3.815528	-2.935762
H	0.447492	-5.554741	-2.560874
H	1.713318	-4.555333	-1.800148
H	0.765685	-5.576306	0.772813
H	-0.441069	-6.513301	-0.147030
H	-0.953890	-5.455529	1.194001
H	2.690647	2.137099	1.047392
H	-1.235855	2.340054	2.723237
H	0.118174	1.410896	3.421436
C	0.298622	3.423020	0.712414
C	-1.018423	3.919446	0.654376
C	1.277165	3.946387	-0.155365
C	-1.332965	4.897727	-0.253859
H	-1.803039	3.554562	1.301930
C	0.931036	4.925204	-1.051036
H	2.302896	3.606539	-0.143353
C	-0.369851	5.412083	-1.113973
F	-2.575363	5.386556	-0.335830
F	-0.685916	6.360941	-1.979204
F	1.836579	5.442608	-1.888610

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	2.067474
Au1	P11	2.307272
C2	H14	1.085402
C2	C3	1.331845
C2	C5	1.563476
C3	C7	1.497980
C4	C28	1.435674
C4	C5	1.459046
C4	C10	1.460553
C5	H6	1.091055
C5	H25	1.085195
C7	C10	1.582008
C7	H9	1.094153
C7	H8	1.091863
C10	H26	1.085813
C10	H27	1.089834
P11	C15	1.812187
P11	C13	1.812333
P11	C12	1.812231
C12	H21	1.091728
C12	H19	1.091747
C12	H20	1.092586
C13	H23	1.092630
C13	H24	1.091703
C13	H22	1.091715
C15	H18	1.091724
C15	H16	1.091725
C15	H17	1.092605
C28	C30	1.408723
C28	C29	1.408693
C29	H32	1.080782
C29	C31	1.371445
C30	C33	1.371173
C30	H34	1.080632
C31	F36	1.337619
C31	C35	1.389945
C33	F38	1.337627
C33	C35	1.390438
C35	F37	1.322442

Solvation input


CPCM Dielectric	-0.07935375965844Eh
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	-1359.55544129728764	Eh
Nuclear Repulsion	1790.58015587540808	Eh
Electronic Energy	-3150.05153398414177	Eh
One Electron Energy	-5455.07696713220412	Eh
Two Electron Energy	2305.02543314806235	Eh
Potential Energy	-2624.46341845507686	Eh
Kinetic Energy	1264.90797715778922	Eh
Virial Ratio	2.07482557296553

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	-2.935833420	3.246712808	0.310879388
y	268.648639741	-268.747561650	-0.098921910
z	-19.373946058	20.838090205	1.464144147
μ [Debye]			3.812823768

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1359.5554413	Eh
Dispersion correction	-0.1041858	Eh
Final Single Point Energy	-1359.6596271	Eh
CPCM Dielectric	-0.07935376	Eh
Nuclear Repulsion	1790.58015588	Eh

Report data

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