SP_E22

Title:	SP_E22
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/484964
Program:	Orca 6.1.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C19H28AuNP
Calculation type:	Single point
Method:	DFT ( wb97x-d3bj )

JOB |

Atomic coordinates [Å]

50
SP_E22
C	-2.726093	-1.485601	1.746517
H	-1.786685	-1.954787	1.451698
H	-3.478921	-2.274900	1.812185
C	-3.144665	-0.552012	0.692204
C	-3.619496	0.263197	-0.081243
H	-4.218904	0.947053	-0.649738
C	-2.241237	1.649104	3.425676
H	-1.649995	2.558837	3.419403
H	-3.264231	1.724627	3.780483
C	-1.737922	0.477859	3.033029
C	-2.585425	-0.771029	3.102297
H	-2.153650	-1.490014	3.803775
H	-3.576380	-0.507356	3.474999
Au	-1.538521	0.009696	-0.865306
P	0.254204	0.101872	-2.282079
C	-0.216931	-0.386816	-3.957465
C	0.953230	1.758570	-2.447366
C	1.617308	-0.993871	-1.834141
H	1.256714	-2.023731	-1.810946
H	2.412271	-0.901243	-2.577692
H	1.997585	-0.727899	-0.850084
H	-0.589256	-1.412570	-3.945184
H	0.650740	-0.320828	-4.618179
H	-1.005202	0.273423	-4.322882
H	0.188544	2.428147	-2.845629
H	1.806007	1.732621	-3.129699
H	1.270867	2.124052	-1.471234
C	-0.361335	0.350611	2.490768
C	0.389553	-0.815430	2.659057
C	0.244528	1.398626	1.790207
C	1.682852	-0.932484	2.177487
H	-0.035822	-1.659885	3.191161
C	1.538394	1.308507	1.309296
H	-0.314865	2.310403	1.608547
C	2.294809	0.133547	1.489988
H	2.221117	-1.859162	2.330876
H	1.966105	2.151754	0.782459
N	3.558848	0.021292	0.988773
C	4.160124	1.004836	0.090503
C	4.364934	-1.188418	1.113940
H	3.438339	1.342895	-0.658018
H	4.506047	1.883706	0.648186
C	5.326280	0.244904	-0.542928
H	4.439604	-1.503177	2.157949
H	3.922742	-2.015073	0.540530
C	5.714093	-0.769930	0.534116
H	4.979937	-0.278901	-1.438533
H	6.145056	0.907094	-0.827206
H	6.313845	-0.284175	1.308918
H	6.277010	-1.618724	0.143630

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	H3	1.092728
C1	C4	1.469138
C1	H2	1.090661
C1	C11	1.539006
C4	Au14	2.306741
C4	C5	1.219939
C5	Au14	2.238186
C5	H6	1.072444
C7	C10	1.333909
C7	H9	1.085407
C7	H8	1.084998
C10	C28	1.485002
C10	C11	1.510887
C11	H12	1.093362
C11	H13	1.091065
Au14	P15	2.286833
P15	C17	1.805715
P15	C16	1.807679
P15	C18	1.805368
C16	H22	1.091306
C16	H23	1.092589
C16	H24	1.091245
C17	H27	1.089635
C17	H26	1.092465
C17	H25	1.091646
C18	H20	1.092435
C18	H21	1.087989
C18	H19	1.091411
C28	C30	1.398639
C28	C29	1.397070
C29	H32	1.084981
C29	C31	1.385003
C30	H34	1.085015
C30	C33	1.383288
C31	H36	1.082585
C31	C35	1.408392
C33	C35	1.409022
C33	H37	1.082386
C35	N38	1.364409
N38	C39	1.461431
N38	C40	1.459054
C39	H42	1.096853
C39	H41	1.093408
C39	C43	1.529265
C40	H45	1.098950
C40	H44	1.092979
C40	C46	1.526944
C43	H47	1.093816
C43	H48	1.090735
C43	C46	1.529807
C46	H50	1.090782
C46	H49	1.093608

Solvation input


CPCM Dielectric	-0.07672011112224Eh
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

Total SCF energy

	Value	Units
Total Energy	-1273.28234555575727	Eh
Nuclear Repulsion	2246.87522325927557	Eh
Electronic Energy	-3520.07325123984083	Eh
One Electron Energy	-6232.71539426887193	Eh
Two Electron Energy	2712.64214302903110	Eh
Potential Energy	-2451.87039648323480	Eh
Kinetic Energy	1178.58805092747752	Eh
Virial Ratio	2.08034554105123

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	242.023541681	-241.870232764	0.153308917
y	1.348179242	-1.955714495	-0.607535253
z	127.027553397	-129.563912230	-2.536358833
μ [Debye]			6.640720949

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1273.28234556	Eh
Dispersion correction	-0.14016554	Eh
Final Single Point Energy	-1273.42251109	Eh
CPCM Dielectric	-0.07672011	Eh
Nuclear Repulsion	2246.87522326	Eh

Report data

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