SP_constrF14

Title:	SP_constrF14
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/485058
Program:	Orca 6.1.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C15H20AuNO2P
Calculation type:	Single point
Method:	DFT ( wb97x-d3bj )

JOB |

Atomic coordinates [Å]

40
SP_constrF14
Au	0.035701	-2.180110	0.161418
C	1.328180	0.212740	1.396145
C	0.158522	-0.385558	1.181734
C	0.265826	2.179090	1.999116
C	1.512246	1.494176	2.288226
H	1.577819	1.194346	3.333570
C	-1.117685	0.243445	1.638562
H	-1.750232	-0.454355	2.190539
H	-1.684258	0.571964	0.762807
C	-0.903030	1.520659	2.562881
P	-0.110383	-4.186945	-0.966419
C	1.073770	-4.361454	-2.326609
C	0.178603	-5.639130	0.078246
H	2.264837	-0.126528	0.965571
C	-1.727997	-4.484273	-1.726689
H	-1.944765	-3.689429	-2.442964
H	-1.734090	-5.448485	-2.240512
H	-2.498930	-4.479575	-0.953651
H	0.912360	-3.564455	-3.054980
H	0.948776	-5.331127	-2.814387
H	2.090032	-4.279343	-1.936367
H	1.176874	-5.578781	0.516002
H	0.095459	-6.553833	-0.513503
H	-0.557205	-5.659385	0.884553
H	2.411336	2.023333	1.988679
H	-1.816350	2.107586	2.543931
H	-0.686435	1.163606	3.569070
C	0.162978	3.263342	1.041369
C	-1.009212	4.031150	0.970768
C	1.230286	3.552836	0.173841
C	-1.116035	5.068651	0.060799
H	-1.832989	3.846136	1.645692
C	1.124539	4.570892	-0.752445
H	2.136157	2.962676	0.198385
C	-0.047849	5.310023	-0.783169
H	-2.009092	5.675301	0.008021
H	1.933154	4.791240	-1.435100
N	-0.160284	6.415403	-1.765104
O	-1.212414	7.019904	-1.815100
O	0.806249	6.650520	-2.461911

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	2.306674
Au1	C3	2.067981
C2	H14	1.085276
C2	C3	1.331177
C2	C5	1.572185
C3	C7	1.494336
C4	C5	1.451294
C4	C28	1.450331
C4	C10	1.455193
C5	H6	1.089469
C5	H25	1.085402
C7	H9	1.093561
C7	H8	1.091659
C7	C10	1.591137
C10	H27	1.089411
C10	H26	1.085816
P11	C15	1.811930
P11	C13	1.812092
P11	C12	1.811847
C12	H21	1.091705
C12	H19	1.091689
C12	H20	1.092619
C13	H23	1.092594
C13	H22	1.091704
C13	H24	1.091767
C15	H17	1.092591
C15	H16	1.091703
C15	H18	1.091763
C28	C30	1.405545
C28	C29	1.403048
C29	C31	1.384147
C29	H32	1.080908
C30	H34	1.081431
C30	C33	1.380444
C31	H36	1.080907
C31	C35	1.382593
C33	H37	1.080939
C33	C35	1.386273
C35	N38	1.482802
N38	O39	1.214454
N38	O40	1.214498

Solvation input


CPCM Dielectric	-0.08353681365026Eh
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
N	1.8900
O	2.1140

Total SCF energy

	Value	Units
Total Energy	-1266.33237580713194	Eh
Nuclear Repulsion	1740.34398152521271	Eh
Electronic Energy	-3006.58615605028899	Eh
One Electron Energy	-5218.76018117934382	Eh
Two Electron Energy	2212.17402512905483	Eh
Potential Energy	-2438.21517810381465	Eh
Kinetic Energy	1171.88280229668271	Eh
Virial Ratio	2.08059643278777

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	-4.148513848	4.128239606	-0.020274242
y	291.347385660	-292.546693214	-1.199307554
z	-18.831459318	21.063384928	2.231925610
μ [Debye]			6.440457501

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1266.33237581	Eh
Dispersion correction	-0.10933368	Eh
Final Single Point Energy	-1266.44170948	Eh
CPCM Dielectric	-0.08353681	Eh
Nuclear Repulsion	1740.34398153	Eh

Report data

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