SP_TSEF13

Title:	SP_TSEF13
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/485021
Program:	Orca 6.1.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C16H21AuOP
Calculation type:	Single point
Method:	DFT ( wb97x-d3bj )

JOB |

Atomic coordinates [Å]

40
SP_TSEF13
Au	-0.011309	-1.752443	0.208019
C	1.278690	0.562550	0.835101
C	0.139819	0.122360	1.162191
C	0.572853	2.705365	1.884656
C	1.891269	2.388291	1.912042
H	2.292244	1.797580	2.727495
C	-0.937257	0.741232	1.972189
H	-1.390932	0.027962	2.660861
H	-1.720627	1.079581	1.288566
C	-0.353497	1.949828	2.769514
P	-0.294195	-3.803065	-0.774817
C	0.265363	-3.863073	-2.493680
C	0.596502	-5.133616	0.065928
H	2.188791	0.535759	0.263947
C	-2.021923	-4.335934	-0.815675
H	-2.614231	-3.608616	-1.373731
H	-2.098124	-5.314227	-1.295926
H	-2.407447	-4.398922	0.203513
H	-0.288602	-3.129660	-3.082328
H	0.099266	-4.861775	-2.904380
H	1.329004	-3.622468	-2.538718
H	1.665951	-4.915653	0.060187
H	0.414557	-6.083259	-0.442745
H	0.255131	-5.202655	1.100344
H	2.604049	2.871113	1.253002
H	-1.190167	2.555293	3.117407
H	0.189886	1.567594	3.633668
C	0.010509	3.628131	0.866810
C	-1.105900	4.414154	1.155549
C	0.584643	3.730828	-0.402247
C	-1.627609	5.294125	0.210816
H	-1.567801	4.361200	2.134103
C	0.057597	4.598876	-1.349070
H	1.437473	3.116000	-0.671112
C	-1.051822	5.388768	-1.043839
H	-2.488449	5.902496	0.464007
H	-1.450232	6.062211	-1.794050
C	0.692309	4.659959	-2.687976
O	0.319695	5.380114	-3.587656
H	1.558326	3.985719	-2.825448

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	2.291515
Au1	C3	2.109069
C2	H14	1.074811
C2	C3	1.264034
C3	C7	1.482967
C4	C5	1.356284
C4	C10	1.487257
C4	C28	1.484499
C5	H6	1.083828
C5	H25	1.084208
C7	C10	1.561156
C7	H9	1.093384
C7	H8	1.090341
C10	H26	1.089786
C10	H27	1.090014
P11	C15	1.808497
P11	C13	1.808469
P11	C12	1.808645
C12	H20	1.092551
C12	H21	1.091445
C12	H19	1.091457
C13	H24	1.091475
C13	H23	1.092554
C13	H22	1.091449
C15	H18	1.091485
C15	H16	1.091443
C15	H17	1.092476
C28	C29	1.395554
C28	C30	1.396668
C29	H32	1.083386
C29	C31	1.392498
C30	H34	1.085182
C30	C33	1.388437
C31	H36	1.084097
C31	C35	1.383708
C33	C35	1.395674
C33	C38	1.482990
C35	H37	1.084008
C38	O39	1.211152
C38	H40	1.106112

Solvation input


CPCM Dielectric	-0.08240159276029Eh
Parameters:
Epsilon	8.9300
Refrac	1.4242
Epsilon function type	CPCM
Radii (Å):
Au	2.1700
C	1.8500
H	1.2000
P	2.1200
O	2.1140

Total SCF energy

	Value	Units
Total Energy	-1175.08891531358313	Eh
Nuclear Repulsion	1615.51817531094252	Eh
Electronic Energy	-2790.51888812696325	Eh
One Electron Energy	-4845.47700241742859	Eh
Two Electron Energy	2054.95811429046535	Eh
Potential Energy	-2256.05145365531735	Eh
Kinetic Energy	1080.96253834173444	Eh
Virial Ratio	2.08707644680846

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	-7.202801063	7.550145065	0.347344003
y	241.867863592	-244.651917046	-2.784053454
z	-25.809646166	27.600200824	1.790554658
μ [Debye]			8.459906982

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1175.08891531	Eh
Dispersion correction	-0.11054336	Eh
Final Single Point Energy	-1175.19945867	Eh
CPCM Dielectric	-0.08240159	Eh
Nuclear Repulsion	1615.51817531	Eh

Report data

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