E4_dplno

Title:	E4_dplno
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/97679
Program:	Orca 4.0.1.2 - RELEASE
Author:	Arranz, Isabel
Formula:	C18H23BrAuP
Calculation type:	Single point
Method:	DLPNO-CCSD(T)

JOB |

Atomic coordinates [Å]

44
E4_dplno
Au	-0.795371	1.887910	1.140239
P	1.098785	0.503966	0.481611
C	2.015534	1.238160	-0.927543
H	2.413793	2.212022	-0.628893
H	2.841652	0.591605	-1.239734
H	1.337792	1.388899	-1.772665
C	2.384486	0.183302	1.742404
H	1.941920	-0.341134	2.592313
H	3.189957	-0.421578	1.313348
H	2.784448	1.131500	2.106260
C	0.622806	-1.166763	-0.109434
H	1.510176	-1.752030	-0.370987
H	0.065712	-1.686529	0.674878
H	-0.015571	-1.081216	-0.991370
C	-1.840933	1.466398	-0.690438
H	-2.080119	2.460061	-1.073551
H	-1.150828	0.958365	-1.366969
C	-3.034201	0.663140	-0.376605
C	-3.163477	-0.657187	-0.621629
H	-2.348288	-1.172948	-1.129622
H	-3.842763	1.200873	0.111757
C	-2.430684	3.071666	1.625954
C	-2.689902	4.273182	0.956059
C	-3.303108	2.657347	2.642049
C	-3.798171	5.055102	1.302756
H	-2.029992	4.612942	0.161513
C	-4.416265	3.432897	2.979078
H	-3.112512	1.734697	3.182823
C	-4.666053	4.634676	2.311229
H	-3.980838	5.990817	0.779903
H	-5.083323	3.099004	3.770091
H	-5.529628	5.238404	2.576634
Br	0.316019	2.462795	3.477023
C	-4.324898	-1.490655	-0.294589
C	-4.425981	-2.778472	-0.854781
C	-5.357846	-1.061200	0.564436
C	-5.520835	-3.598990	-0.586601
H	-3.637466	-3.132295	-1.515093
C	-6.450463	-1.881000	0.831134
H	-5.297270	-0.085596	1.037524
C	-6.541208	-3.152913	0.255398
H	-5.577057	-4.586730	-1.035894
H	-7.233385	-1.529701	1.497699
H	-7.395086	-3.789693	0.468122

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Au1	Br33	2.650706
Au1	C22	2.076402
Au1	C15	2.149942
Au1	P2	2.436579
P2	C7	1.829058
P2	C11	1.835000
P2	C3	1.834444
C3	H6	1.093749
C3	H4	1.093714
C3	H5	1.094517
C7	H9	1.094876
C7	H8	1.092357
C7	H10	1.091531
C11	H12	1.094702
C11	H14	1.092087
C11	H13	1.093460
C15	H17	1.091804
C15	H16	1.091491
C15	C18	1.472278
C18	H21	1.086935
C18	C19	1.349078
C19	C34	1.466466
C19	H20	1.090229
C22	C23	1.399855
C22	C24	1.401868
C23	H26	1.087300
C23	C25	1.399949
C24	H28	1.086299
C24	C27	1.397922
C25	H30	1.087339
C25	C29	1.395348
C27	H31	1.087268
C27	C29	1.397387
C29	H32	1.086595
C34	C36	1.410439
C34	C35	1.408015
C35	H38	1.087639
C35	C37	1.394229
C36	H40	1.085949
C36	C39	1.391766
C37	H42	1.086580
C37	C41	1.396105
C39	C41	1.399096
C39	H43	1.086594
C41	H44	1.086208

Total SCF energy

	Value	Units
Total Energy	-3743.21782010	Eh
Nuclear Repulsion	2417.32040008	Eh
Electronic Energy	-6160.53822017	Eh
One Electron Energy	-10050.51976375	Eh
Two Electron Energy	3889.98154358	Eh
Potential Energy	-7395.94758626	Eh
Kinetic Energy	3652.72976616	Eh
Virial Ratio	2.02477272
DLPNO-CCSD(T) CCSD Energy	-3747.07719826	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-3747.25007108
T1 diagnostic	0.010233076

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment MDCI

	NUC	ELEC	TOTAL
x	-132.91882	134.04619	1.12737
y	-112.24383	110.57399	-1.66984
z	-29.10397	26.86369	-2.24028
μ [Debye]			7.65844

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3743.2178201	Eh
Final Single Point Energy	-3747.25007108	Eh
Nuclear Repulsion	2417.32040008	Eh
DLPNO-CCSD(T) CCSD Energy	-3747.07719826	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-3747.25007108

Report data

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