SP_TSCD0

Title:	SP_TSCD0
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396137
Program:	Orca 6.0.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C15H21AuP
Calculation type:	Single point
Method:	DFT ( wB97X-D3 )

JOB |

Atomic coordinates [Å]

38
SP_TSCD0
Au	0.320232	-1.563183	-0.038189
C	0.926753	0.390862	-0.478584
C	0.111146	1.041069	-1.218566
C	-0.213830	3.369199	-1.280474
C	0.878065	2.928928	-1.967997
H	1.888697	3.250001	-1.704189
C	-1.182264	1.253653	-1.918280
H	-1.923227	0.532845	-1.541783
H	-1.051616	1.070447	-2.995203
C	-1.541567	2.714508	-1.612911
P	-0.271176	-3.740094	0.516635
C	-1.913453	-3.872219	1.285404
C	-0.320064	-4.864000	-0.911371
H	1.883567	0.751674	-0.090092
C	0.876173	-4.510066	1.697658
H	0.898222	-3.922307	2.626779
H	0.556561	-5.538196	1.925019
H	1.888469	-4.530586	1.268797
H	-1.940087	-3.270902	2.205666
H	-2.135949	-4.922037	1.529213
H	-2.676619	-3.490682	0.591766
H	-1.050871	-4.495652	-1.645835
H	-0.606957	-5.876392	-0.589185
H	0.670319	-4.900746	-1.387679
H	0.783907	2.416193	-2.928652
H	-2.049457	3.210051	-2.453921
H	-2.208580	2.764682	-0.743080
C	-0.121975	4.326844	-0.156137
C	-1.244974	5.087939	0.205964
C	1.074360	4.508151	0.558174
C	-1.167345	6.019879	1.238810
H	-2.186928	4.969115	-0.334807
C	1.142688	5.423632	1.603436
H	1.957276	3.914137	0.311448
C	0.024152	6.186997	1.943238
H	-2.046480	6.615470	1.496987
H	2.077006	5.541466	2.157856
H	0.082241	6.910061	2.760881

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	C2	2.092871
Au1	P11	2.323044
C2	H14	1.093894
C2	C3	1.278889
C3	C7	1.485833
C4	C28	1.479748
C4	C10	1.517241
C4	C5	1.363364
C5	H25	1.092987
C5	H6	1.092730
C7	H9	1.100180
C7	C10	1.535072
C7	H8	1.100155
C10	H27	1.097283
C10	H26	1.100369
P11	C12	1.818113
P11	C13	1.817899
P11	C15	1.817713
C12	H19	1.099624
C12	H21	1.099603
C12	H20	1.100484
C13	H23	1.100477
C13	H22	1.099635
C13	H24	1.099581
C15	H16	1.099642
C15	H17	1.100407
C15	H18	1.099584
C28	C30	1.405108
C28	C29	1.404105
C29	C31	1.393309
C29	H32	1.092625
C30	C33	1.391167
C30	H34	1.092368
C31	H36	1.092823
C31	C35	1.394207
C33	H37	1.092802
C33	C35	1.396178
C35	H38	1.093040

Solvation input


CPCM Dielectric	-0.07044802031001Eh
Parameters:
Epsilon	8.9300
Refrac	1.4242
Epsilon function type	CPCM

Total SCF energy

	Value	Units
Total Energy	-1061.26436437303983	Eh
Nuclear Repulsion	1361.24758726640198	Eh
Electronic Energy	-2422.43494818577619	Eh
One Electron Energy	-4186.20373452844160	Eh
Two Electron Energy	1763.76878634266518	Eh
Potential Energy	-2028.27823418473690	Eh
Kinetic Energy	967.01386981169719	Eh
Virial Ratio	2.09746550437761
Dispersion correction	-0.016169206	Eh

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1061.26436437	Eh
Final Single Point Energy	-1061.28053358
CPCM Dielectric	-0.07044802	Eh
Nuclear Repulsion	1361.24758727	Eh
Dispersion correction	-0.016169206	Eh

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