TSre_dplno

Title:	TSre_dplno
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/97682
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
TSre_dplno
Au	-0.132482	0.189218	1.751786
P	2.061207	0.060431	0.852896
C	2.234499	0.065973	-0.978504
H	1.847470	1.007192	-1.379374
H	3.283735	-0.038393	-1.274708
H	1.660477	-0.760230	-1.407840
C	3.136019	1.434395	1.409916
H	3.140396	1.437526	2.502993
H	4.155570	1.316497	1.028841
H	2.725457	2.386812	1.062677
C	2.943308	-1.452095	1.393306
H	3.979493	-1.451872	1.040106
H	2.921394	-1.482307	2.486040
H	2.427934	-2.337757	1.010588
C	-2.084734	-0.207865	0.322126
H	-1.643028	-1.194802	0.190011
H	-3.147568	-0.300610	0.510649
C	-1.745817	0.787578	-0.694230
C	-2.552748	1.825672	-1.011335
H	-3.503776	1.902474	-0.484945
H	-0.775840	0.677427	-1.173353
C	-2.168241	0.421032	2.345895
C	-2.713253	-0.545267	3.208756
C	-2.611386	1.749159	2.413415
C	-3.644032	-0.163311	4.172492
H	-2.392142	-1.580483	3.141397
C	-3.536265	2.126213	3.389513
H	-2.240773	2.481649	1.701125
C	-4.054568	1.171850	4.267748
H	-4.047263	-0.906629	4.854730
H	-3.859004	3.161794	3.454751
H	-4.783382	1.462923	5.018614
Br	1.019264	0.257923	4.379595
C	-2.292424	2.884187	-1.988247
C	-3.283873	3.859981	-2.210321
C	-1.089283	2.988268	-2.717151
C	-3.088478	4.892781	-3.125557
H	-4.217447	3.800410	-1.656237
C	-0.895257	4.019135	-3.631351
H	-0.299848	2.257637	-2.569828
C	-1.892589	4.977825	-3.840847
H	-3.869187	5.632550	-3.278403
H	0.039682	4.079611	-4.181636
H	-1.736183	5.782208	-4.553625

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	P2	2.374207
Au1	C22	2.133311
Au1	C15	2.452120
P2	C3	1.839589
P2	C11	1.832452
P2	C7	1.831193
C3	H5	1.095228
C3	H6	1.093820
C3	H4	1.093792
C7	H8	1.093090
C7	H10	1.093725
C7	H9	1.094807
C11	H14	1.093838
C11	H12	1.094728
C11	H13	1.093371
C15	C18	1.462447
C15	H17	1.083401
C15	H16	1.089313
C18	C19	1.352528
C18	H21	1.087450
C19	H20	1.089697
C19	C34	1.463755
C22	C24	1.401734
C22	C23	1.405454
C23	H26	1.085966
C23	C25	1.393207
C24	H28	1.086854
C24	C27	1.396545
C25	H30	1.086538
C25	C29	1.400096
C27	H31	1.086667
C27	C29	1.396690
C29	H32	1.086137
C34	C35	1.408709
C34	C36	1.410561
C35	H38	1.087253
C35	C37	1.393740
C36	H40	1.085695
C36	C39	1.391436
C37	C41	1.396074
C37	H42	1.086336
C39	H43	1.086546
C39	C41	1.399159
C41	H44	1.086070

Total SCF energy

	Value	Units
Total Energy	-3743.18019649	Eh
Nuclear Repulsion	2399.41625134	Eh
Electronic Energy	-6142.59644783	Eh
One Electron Energy	-10016.29432728	Eh
Two Electron Energy	3873.69787945	Eh
Potential Energy	-7396.19694517	Eh
Kinetic Energy	3653.01674868	Eh
Virial Ratio	2.02468191
DLPNO-CCSD(T) CCSD Energy	-3747.0276098	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-3747.19926209
T1 diagnostic	0.011044817

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment MDCI

	NUC	ELEC	TOTAL
x	-62.84203	62.43233	-0.40970
y	110.75025	-110.71219	0.03806
z	-105.98869	102.54695	-3.44174
μ [Debye]			8.81051

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3743.18019649	Eh
Final Single Point Energy	-3747.19926209	Eh
Nuclear Repulsion	2399.41625134	Eh
DLPNO-CCSD(T) CCSD Energy	-3747.0276098	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-3747.19926209

Report data

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