dlpnoSP_I5

Title:	dlpnoSP_I5
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/64672
Program:	Orca 4.0.1.2 - RELEASE
Author:	García-Padilla, Eduardo
Formula:	C15H21AuP
Calculation type:	Single point
Method:	DLPNO-CCSD(T) TightPNO

JOB |

Atomic coordinates [Å]

38
dlpnoSP_I5
C	-0.341204	-1.257789	2.334779
H	0.478750	-1.967865	2.111119
H	-1.274567	-1.735883	1.986902
C	-0.048029	0.028505	1.623263
C	0.253015	1.157393	2.307589
H	0.703316	2.037940	1.833920
C	0.024083	1.327473	3.856523
H	0.598472	2.198633	4.199611
H	-1.045306	1.485860	4.070886
C	0.527876	0.016564	4.303602
C	-0.376085	-1.094121	3.923202
H	-0.136671	-2.055874	4.398149
H	-1.410937	-0.821152	4.193412
Au	-0.067005	0.011695	-0.436277
P	-0.074900	-0.033682	-2.777227
C	-1.668338	0.489174	-3.540124
C	1.190853	1.058127	-3.551650
C	0.252938	-1.701210	-3.489989
H	-0.521578	-2.404527	-3.142662
H	0.242386	-1.655829	-4.592743
H	1.237031	-2.057858	-3.144642
H	-2.474567	-0.176791	-3.191889
H	-1.597372	0.440908	-4.640405
H	-1.900727	1.520964	-3.229892
H	1.018560	2.099570	-3.234543
H	1.130382	0.992106	-4.651513
H	2.193861	0.746313	-3.217407
C	1.850286	-0.186213	4.842709
C	2.451071	-1.482392	4.828422
C	2.594729	0.897847	5.399937
C	3.741863	-1.674403	5.320749
H	1.912625	-2.332964	4.402125
C	3.878513	0.693854	5.906756
H	2.149036	1.894141	5.461866
C	4.457640	-0.589392	5.864353
H	4.195207	-2.669673	5.287522
H	4.431287	1.531517	6.342569
H	5.465356	-0.746181	6.262627

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	1.597214
C1	C4	1.498919
C1	H2	1.107500
C1	H3	1.104880
C4	Au14	2.059696
C4	C5	1.354001
C5	C7	1.574971
C5	H6	1.096584
C7	C10	1.473828
C7	H9	1.102103
C7	H8	1.098432
C10	C11	1.481712
C10	C28	1.442402
C11	H13	1.103832
C11	H12	1.099028
Au14	P15	2.341403
P15	C18	1.842867
P15	C16	1.842399
P15	C17	1.842256
C16	H23	1.103623
C16	H24	1.102197
C16	H22	1.102172
C17	H26	1.103501
C17	H27	1.102257
C17	H25	1.102200
C18	H20	1.103738
C18	H19	1.102346
C18	H21	1.102226
C28	C29	1.428715
C28	C30	1.428245
C29	C31	1.394775
C29	H32	1.093218
C30	C33	1.395199
C30	H34	1.093197
C31	C35	1.408933
C31	H36	1.094160
C33	C35	1.408512
C33	H37	1.094153
C35	H38	1.094850

Solvation input


CPCM Dielectric	-0.06828869Eh
Parameters:
Epsilon	8.9300
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
C	1.8500
H	1.2000
Au	2.1700
P	2.1200

Total SCF energy

	Value	Units
Total Energy	-1055.87058395	Eh
Nuclear Repulsion	1378.39848489	Eh
Electronic Energy	-2434.26906884	Eh
One Electron Energy	-4219.19630810	Eh
Two Electron Energy	1784.92723927	Eh
Potential Energy	-2021.18385378	Eh
Kinetic Energy	965.31326983	Eh
Virial Ratio	2.09381132
DLPNO-CCSD(T) CCSD Energy	-1059.15670667	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-1059.30694788
T1 diagnostic	0.013632035

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	93.54894	-92.55353	0.99540
y	-14.42706	14.11307	-0.31399
z	183.79657	-181.58961	2.20696
μ [Debye]			6.20538

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1055.87058395	Eh
Final Single Point Energy	-1059.30694788
CPCM Dielectric	-0.06828869	Eh
Nuclear Repulsion	1378.39848489	Eh
DLPNO-CCSD(T) CCSD Energy	-1059.15670667	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-1059.30694788

Report data

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