dlpnoSP_TSQ1-7

Title:	dlpnoSP_TSQ1-7
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/64664
Program:	Orca 4.0.1.2 - RELEASE
Author:	García-Padilla, Eduardo
Formula:	C17H25AuP
Calculation type:	Single point
Method:	DLPNO-CCSD(T) TightPNO

JOB |

Atomic coordinates [Å]

44
dlpnoSP_TSQ1-7
C	0.268592	-2.454147	1.044911
H	1.244254	-2.953725	0.960420
H	-0.599441	-3.054358	0.737707
C	0.175409	-1.076033	1.211879
C	0.058645	-0.254422	2.271047
C	-0.086288	-0.971228	3.641849
H	0.576443	-0.454980	4.360895
H	-1.120431	-0.826561	4.006583
C	0.270470	-2.427728	3.582484
H	1.332391	-2.668506	3.725425
C	-0.597095	-3.467405	3.370671
Au	0.230718	-0.657262	-0.855846
P	0.198515	0.208846	-3.016748
C	-1.499544	0.415493	-3.690749
C	0.952129	1.885858	-3.067296
C	1.109168	-0.783775	-4.268619
H	0.657492	-1.786533	-4.337070
H	1.057472	-0.285942	-5.252244
H	2.161911	-0.884093	-3.959125
H	-1.985835	-0.570743	-3.763378
H	-1.453137	0.881949	-4.689726
H	-2.084983	1.054628	-3.010317
H	0.428794	2.539626	-2.350712
H	0.872155	2.306523	-4.084169
H	2.012822	1.816724	-2.776129
C	0.027152	1.224865	2.229993
C	-0.700760	1.958869	3.195585
C	0.727286	1.947731	1.231726
C	-0.759837	3.360570	3.139115
H	-1.245381	1.434463	3.987360
C	0.665874	3.345697	1.173779
H	1.345677	1.400145	0.509716
C	-0.083404	4.060119	2.126411
H	-1.339713	3.906626	3.891045
H	1.217493	3.879611	0.392156
H	-0.129137	5.153598	2.085262
C	-0.111923	-4.896159	3.367617
H	-0.603814	-5.464601	4.180329
H	-0.388818	-5.401990	2.423270
H	0.979833	-4.970320	3.501077
C	-2.084644	-3.282802	3.187743
H	-2.455167	-3.919502	2.363712
H	-2.618825	-3.611249	4.099954
H	-2.370733	-2.241192	2.973583

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	C4	1.391316
C1	H2	1.099379
C1	H3	1.099140
C4	Au12	2.110430
C4	C5	1.345554
C5	C6	1.553678
C5	C26	1.480192
C6	C9	1.500731
C6	H8	1.106079
C6	H7	1.105781
C9	C11	1.370570
C9	H10	1.098218
C11	C41	1.510080
C11	C37	1.508887
Au12	P13	2.328235
P13	C15	1.839255
P13	C16	1.838958
P13	C14	1.838582
C14	H21	1.103490
C14	H20	1.102005
C14	H22	1.101917
C15	H24	1.103352
C15	H23	1.102173
C15	H25	1.102101
C16	H18	1.103643
C16	H17	1.101917
C16	H19	1.101870
C26	C28	1.417484
C26	C27	1.414562
C27	C29	1.404081
C27	H30	1.094770
C28	C31	1.400514
C28	H32	1.097067
C29	C33	1.404457
C29	H34	1.095368
C31	C33	1.406885
C31	H35	1.095574
C33	H36	1.095208
C37	H38	1.107061
C37	H39	1.106493
C37	H40	1.102380
C41	H43	1.106958
C41	H42	1.105306
C41	H44	1.101210

Solvation input


CPCM Dielectric	-0.07302004Eh
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	-1133.94931712	Eh
Nuclear Repulsion	1698.60415237	Eh
Electronic Energy	-2832.55346949	Eh
One Electron Energy	-4960.62239437	Eh
Two Electron Energy	2128.06892488	Eh
Potential Energy	-2177.21536626	Eh
Kinetic Energy	1043.26604914	Eh
Virial Ratio	2.08692248
DLPNO-CCSD(T) CCSD Energy	-1137.61467316	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-1137.78093377
T1 diagnostic	0.012070119

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-31.49536	31.43168	-0.06368
y	41.46078	-42.60597	-1.14520
z	149.73416	-151.54019	-1.80603
μ [Debye]			5.43807

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1133.94931712	Eh
Final Single Point Energy	-1137.78093377
CPCM Dielectric	-0.07302004	Eh
Nuclear Repulsion	1698.60415237	Eh
DLPNO-CCSD(T) CCSD Energy	-1137.61467316	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-1137.78093377

Report data

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