dlpnoSP_TSI1-5

Title:	dlpnoSP_TSI1-5
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/64666
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_TSI1-5
Au	0.134325	-0.464300	0.071810
C	1.149978	1.935879	0.214248
C	-0.086999	1.642939	0.235785
C	0.030513	4.441493	0.037100
C	1.269761	4.413760	0.618523
H	1.390623	4.155229	1.675569
C	-1.382907	2.369999	0.281960
H	-2.110330	1.869291	0.942267
H	-1.813019	2.376798	-0.736945
C	-1.132835	3.843889	0.778025
P	0.037270	-2.768557	-0.109454
C	0.933865	-3.432558	-1.570661
C	0.734726	-3.655533	1.341656
H	2.223108	1.842177	0.124528
C	-1.690500	-3.373650	-0.277812
H	-2.140925	-2.937474	-1.184005
H	-1.697152	-4.474282	-0.353625
H	-2.276046	-3.059629	0.601210
H	0.510967	-2.993189	-2.488408
H	0.832613	-4.531007	-1.603693
H	1.999551	-3.161551	-1.500161
H	1.795665	-3.382357	1.460408
H	0.647323	-4.745252	1.190761
H	0.184130	-3.361173	2.249639
H	2.159272	4.781792	0.096439
H	-2.072893	4.396660	0.610457
H	-0.934816	3.820869	1.862349
C	-0.168484	4.840993	-1.379402
C	-1.343650	5.517233	-1.785145
C	0.809359	4.543444	-2.359593
C	-1.524589	5.900744	-3.122307
H	-2.109353	5.776288	-1.046090
C	0.622836	4.918784	-3.696559
H	1.705598	3.983517	-2.071580
C	-0.543983	5.602313	-4.083026
H	-2.434698	6.436240	-3.413089
H	1.385780	4.668053	-4.441447
H	-0.689943	5.894968	-5.128275

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	P11	2.313412
Au1	C3	2.125165
C2	C3	1.271373
C2	H14	1.080943
C3	C7	1.486649
C4	C10	1.503156
C4	C28	1.485153
C4	C5	1.369145
C5	H25	1.095102
C5	H6	1.094894
C7	C10	1.575109
C7	H9	1.105988
C7	H8	1.102660
C10	H26	1.103333
C10	H27	1.102497
P11	C12	1.838452
P11	C15	1.838388
P11	C13	1.838176
C12	H20	1.103600
C12	H19	1.101884
C12	H21	1.101863
C13	H23	1.103583
C13	H22	1.101961
C13	H24	1.101924
C15	H17	1.103260
C15	H16	1.101961
C15	H18	1.101886
C28	C30	1.416152
C28	C29	1.415254
C29	C31	1.402791
C29	H32	1.095268
C30	C33	1.401124
C30	H34	1.095315
C31	C35	1.404859
C31	H36	1.095266
C33	C35	1.406426
C33	H37	1.095357
C35	H38	1.095215

Solvation input


CPCM Dielectric	-0.07389158Eh
Parameters:
Epsilon	8.9300
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Au	2.1700
C	1.8500
H	1.2000
P	2.1200

Total SCF energy

	Value	Units
Total Energy	-1055.84677018	Eh
Nuclear Repulsion	1380.81405689	Eh
Electronic Energy	-2436.66082707	Eh
One Electron Energy	-4223.21295046	Eh
Two Electron Energy	1786.55212339	Eh
Potential Energy	-2021.18595960	Eh
Kinetic Energy	965.33918942	Eh
Virial Ratio	2.09375728
DLPNO-CCSD(T) CCSD Energy	-1059.13875755	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-1059.28867392
T1 diagnostic	0.012651003

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-24.56740	24.74280	0.17540
y	184.65871	-187.18873	-2.53002
z	-78.00137	78.61555	0.61418
μ [Debye]			6.63258

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1055.84677018	Eh
Final Single Point Energy	-1059.28867392
CPCM Dielectric	-0.07389158	Eh
Nuclear Repulsion	1380.81405689	Eh
DLPNO-CCSD(T) CCSD Energy	-1059.13875755	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-1059.28867392

Report data

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