SP_G20

Title:	SP_G20
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/485004
Program:	Orca 6.1.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C17H18F6AuNO2P
Calculation type:	Single point
Method:	DFT ( wb97x-d3bj )

JOB |

Atomic coordinates [Å]

46
SP_G20
C	-2.395585	-0.729958	-1.436893
H	-2.399382	-1.728731	-1.876839
H	-3.203056	-0.185905	-1.949259
C	-1.135736	-0.013322	-1.768855
C	-0.727588	0.766120	-0.669223
H	0.266624	1.177020	-0.568864
C	-1.874357	1.666019	-0.079397
H	-1.464312	2.566840	0.359270
H	-2.756717	1.793693	-0.692930
C	-1.623873	0.389769	0.566508
C	-2.526951	-0.740592	0.094566
H	-2.170949	-1.692195	0.492643
H	-3.552320	-0.588447	0.435877
Au	-0.138352	-0.184694	-3.530248
P	1.002908	-0.393533	-5.539275
C	0.221869	0.507210	-6.900572
C	2.703601	0.220383	-5.474014
C	1.135434	-2.104166	-6.114369
H	0.135488	-2.519676	-6.252237
H	1.678907	-2.139293	-7.061413
H	1.665267	-2.699286	-5.368308
H	-0.793197	0.134193	-7.048752
H	0.798602	0.369638	-7.818165
H	0.175715	1.569760	-6.655130
H	2.698360	1.277819	-5.203366
H	3.184653	0.095317	-6.446899
H	3.261669	-0.334799	-4.717781
C	-0.972122	0.307558	1.904894
C	-1.239927	1.245356	2.891184
C	-0.095369	-0.736515	2.178608
C	-0.638339	1.155019	4.140406
H	-1.931739	2.053635	2.692683
C	0.514721	-0.846900	3.417476
H	0.125245	-1.466261	1.409606
C	0.235271	0.106828	4.390240
C	-0.961145	2.210385	5.180003
C	1.465063	-2.002918	3.660255
N	0.883270	0.000491	5.717506
F	-2.130287	2.814142	4.913824
F	-0.022846	3.172474	5.224461
F	-1.061146	1.688842	6.417123
F	1.944872	-2.490056	2.504621
F	0.860060	-3.022256	4.295099
F	2.526648	-1.639081	4.403650
O	1.686485	0.859770	6.007537
O	0.561344	-0.938384	6.412231

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	C11	1.537120
C1	C4	1.486938
C1	H3	1.100237
C1	H2	1.091382
C4	Au14	2.031415
C4	C5	1.408299
C5	C10	1.572259
C5	C7	1.572511
C5	H6	1.080448
C7	C10	1.452153
C7	H8	1.082610
C7	H9	1.082258
C10	C28	1.490911
C10	C11	1.521839
C11	H12	1.091215
C11	H13	1.091340
Au14	P15	2.319974
P15	C18	1.809575
P15	C17	1.809284
P15	C16	1.809555
C16	H23	1.092485
C16	H24	1.091506
C16	H22	1.091539
C17	H27	1.091584
C17	H25	1.091535
C17	H26	1.092501
C18	H20	1.092469
C18	H21	1.091558
C18	H19	1.091581
C28	C30	1.390577
C28	C29	1.387066
C29	C31	1.389469
C29	H32	1.082276
C30	H34	1.082850
C30	C33	1.385348
C31	C36	1.516167
C31	C35	1.387197
C33	C37	1.516070
C33	C35	1.390669
C35	N38	1.480826
C36	F40	1.344618
C36	F39	1.342485
C36	F41	1.346281
C37	F42	1.342762
C37	F43	1.344658
C37	F44	1.346097
N38	O45	1.211459
N38	O46	1.211514

Solvation input


CPCM Dielectric	-0.09568801019169Eh
Parameters:
Epsilon	8.9300
Refrac	1.4242
Epsilon function type	CPCM
Radii (Å):
C	1.8500
H	1.2000
Au	2.1700
P	2.1200
N	1.8900
F	1.7300
O	2.1140

Total SCF energy

	Value	Units
Total Energy	-1940.76995753979872	Eh
Nuclear Repulsion	3118.16355248399213	Eh
Electronic Energy	-5058.83371850892399	Eh
One Electron Energy	-8899.43937830123105	Eh
Two Electron Energy	3840.60565979230660	Eh
Potential Energy	-3784.92642024841325	Eh
Kinetic Energy	1844.15646270861453	Eh
Virial Ratio	2.05238899018865

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	12.317738142	-14.258826525	-1.941088382
y	19.597386133	-19.320095626	0.277290507
z	445.861793528	-454.602449409	-8.740655881
μ [Debye]			22.769144915

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1940.76995754	Eh
Dispersion correction	-0.12364329	Eh
Final Single Point Energy	-1940.89360083	Eh
CPCM Dielectric	-0.09568801	Eh
Nuclear Repulsion	3118.16355248	Eh

Report data

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