SP_alt-constrF19

Title:	SP_alt-constrF19
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/485052
Program:	Orca 6.1.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C17H18AuN3O2P
Calculation type:	Single point
Method:	DFT ( wb97x-d3bj )

JOB |

Atomic coordinates [Å]

42
SP_alt-constrF19
Au	0.072590	-2.718236	0.173119
C	1.807396	-0.393210	0.902814
C	0.613828	-0.944161	1.092250
C	1.062961	1.597275	1.907946
C	2.300354	0.882327	1.681789
H	2.751082	0.559114	2.620466
C	-0.413744	-0.285465	1.946762
H	-0.870690	-0.971308	2.662182
H	-1.211490	0.116884	1.317357
C	0.159010	0.939669	2.821517
P	-0.555823	-4.689241	-0.845025
C	-0.493856	-4.636230	-2.654679
C	0.464608	-6.115420	-0.390871
H	2.546426	-0.753133	0.195061
C	-2.251970	-5.195147	-0.458189
H	-2.945988	-4.417318	-0.782422
H	-2.492377	-6.132061	-0.966267
H	-2.354515	-5.329787	0.620290
H	-1.154506	-3.846786	-3.018101
H	-0.809425	-5.595514	-3.071757
H	0.525613	-4.417282	-2.977914
H	1.502470	-5.923663	-0.669884
H	0.109585	-7.012454	-0.903781
H	0.413911	-6.269609	0.688664
H	3.033070	1.413899	1.081510
H	-0.693945	1.523698	3.154479
H	0.699603	0.500722	3.658217
C	0.646498	2.721280	1.074514
C	-0.408206	3.542472	1.476594
C	1.297900	2.984802	-0.134426
C	-0.799344	4.624656	0.694658
H	-0.923523	3.378198	2.412577
C	0.888908	4.038071	-0.940730
H	2.112884	2.363357	-0.480044
C	-0.151413	4.856399	-0.511224
N	-0.568137	5.994948	-1.351613
O	-0.734023	5.770799	-2.530153
O	-0.710375	7.061067	-0.795180
C	-1.892359	5.444243	1.151156
N	-2.777785	6.055464	1.550187
C	1.589275	4.273020	-2.177635
N	2.189494	4.425993	-3.143636

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	2.070044
Au1	P11	2.305728
C2	C5	1.573787
C2	C3	1.328171
C2	H14	1.084723
C3	C7	1.489958
C4	C5	1.446872
C4	C28	1.459944
C4	C10	1.443671
C5	H25	1.086175
C5	H6	1.090292
C7	H9	1.092902
C7	H8	1.091332
C7	C10	1.610651
C10	H27	1.088569
C10	H26	1.086041
P11	C12	1.811490
P11	C15	1.811766
P11	C13	1.811497
C12	H20	1.092595
C12	H19	1.091676
C12	H21	1.091667
C13	H24	1.091669
C13	H23	1.092606
C13	H22	1.091685
C15	H16	1.091699
C15	H18	1.091678
C15	H17	1.092587
C28	C30	1.398322
C28	C29	1.395860
C29	H32	1.081019
C29	C31	1.391235
C30	H34	1.081594
C30	C33	1.388084
C31	C39	1.440415
C31	C35	1.388406
C33	C41	1.440711
C33	C35	1.391547
C35	N36	1.475197
N36	O38	1.210974
N36	O37	1.211081
C39	N40	1.147517
C41	N42	1.147528

Solvation input


CPCM Dielectric	-0.11470728053414Eh
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	-1450.89839852738305	Eh
Nuclear Repulsion	2185.46596855893813	Eh
Electronic Energy	-3636.24697332111600	Eh
One Electron Energy	-6350.09926574580732	Eh
Two Electron Energy	2713.85229242469131	Eh
Potential Energy	-2806.67306456865208	Eh
Kinetic Energy	1355.77466604126903	Eh
Virial Ratio	2.07016190438479

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	-7.361177641	8.586728459	1.225550818
y	357.264222707	-361.326564738	-4.062342032
z	-17.804459638	21.057241633	3.252781996
μ [Debye]			13.589752970

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1450.89839853	Eh
Dispersion correction	-0.12157533	Eh
Final Single Point Energy	-1451.01997386	Eh
CPCM Dielectric	-0.11470728	Eh
Nuclear Repulsion	2185.46596856	Eh

Report data

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