DLPNO-CCSDparT_F2biso_b

Title:	DLPNO-CCSDparT_F2biso_b
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/114527
Program:	Orca 6.1.x - STABLE
Author:	García-Padilla, Eduardo
Formula:	C9H17AuN2O2P
Calculation type:	Single point
Method:	dlpno-ccsd(t) tightpno

JOB |

Atomic coordinates [Å]

32
DLPNO-CCSDparT_F2biso_b
P	0.495072	0.239153	-2.472147
Au	-0.668437	-0.185733	-0.462017
C	-0.096160	-0.721351	-3.922589
H	-1.143529	-0.475615	-4.120236
H	0.505154	-0.488112	-4.807378
H	-0.022919	-1.790808	-3.704991
C	2.283970	-0.164986	-2.353331
H	2.401403	-1.223128	-2.103104
H	2.789602	0.045364	-3.301542
H	2.737901	0.431718	-1.556821
C	0.461019	1.987300	-3.036797
H	0.890290	2.628313	-2.261303
H	1.035898	2.101571	-3.961726
H	-0.574068	2.294579	-3.212232
C	-1.624928	-0.591822	1.329794
C	-0.897707	-1.412282	2.379216
H	-0.688990	-2.427251	2.017574
C	-2.871882	-0.177956	1.619062
H	-3.468058	0.395378	0.913191
H	-3.360051	-0.413674	2.569470
N	0.510010	0.610498	2.951246
C	-0.378341	1.316750	3.877884
H	-0.281295	0.850227	4.859836
H	-0.080512	2.363923	3.902011
H	-1.396021	1.202365	3.495137
C	0.502948	-0.843193	2.730255
H	0.896656	-1.322309	3.635211
C	1.537956	-0.943896	1.636834
O	2.019054	-1.840806	1.035280
O	2.003379	0.429293	1.442511
H	-1.461732	-1.509965	3.316017
N	1.317913	1.252587	2.232420

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
P1	C11	1.837391
P1	C7	1.837825
P1	Au2	2.361123
P1	C3	1.837364
Au2	C15	2.071321
C3	H6	1.093824
C3	H4	1.093815
C3	H5	1.094911
C7	H9	1.094995
C7	H8	1.093649
C7	H10	1.093863
C11	H12	1.093875
C11	H13	1.095006
C11	H14	1.093893
C15	C16	1.517660
C15	C18	1.345309
C16	H17	1.097502
C16	H31	1.097844
C16	C26	1.552071
C18	H19	1.087378
C18	H20	1.094142
N21	N32	1.257655
N21	C26	1.470410
N21	C22	1.465134
C22	H25	1.093276
C22	H23	1.091463
C22	H24	1.088970
C26	H27	1.097043
C26	C28	1.508957
C28	O29	1.182273
C28	O30	1.462883
O30	N32	1.331027

Solvation input


CPCM Dielectric	-0.08952098260077Eh
Parameters:
Epsilon	8.9300
Refrac	1.4242
Epsilon function type	CPCM
Radii (Å):
P	2.1200
Au	2.1700
C	1.8500
H	1.2000
N	1.8900
O	2.1140

Total SCF energy

	Value	Units
Total Energy	-1084.90409107331561	Eh
Nuclear Repulsion	1368.60140920088088	Eh
Electronic Energy	-2453.41573232281053	Eh
One Electron Energy	-4243.55878999630932	Eh
Two Electron Energy	1790.14305767349879	Eh
Potential Energy	-2079.49962321406110	Eh
Kinetic Energy	994.59553214074526	Eh
Virial Ratio	2.09079928072690
dlpno-ccsd(t) CCSD Energy	-1088.1318176	Eh
dlpno-ccsd(t) CCSD(T) Energy	-1088.27142113
T1 diagnostic	0.014392908

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	85.507949512	-84.199523471	1.308426041
y	16.549921290	-15.223246021	1.326675269
z	64.758420244	-61.511475777	3.246944466
μ [Debye]			9.515527064

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1084.90409107	Eh
Final Single Point Energy	-1088.27142113	Eh
CPCM Dielectric	-0.08952098	Eh
Nuclear Repulsion	1368.6014092	Eh
dlpno-ccsd(t) CCSD Energy	-1088.1318176	Eh
dlpno-ccsd(t) CCSD(T) Energy	-1088.27142113

Report data

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