SP_alt-constrF9

Title:	SP_alt-constrF9
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/485057
Program:	Orca 6.1.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C16H20AuNP
Calculation type:	Single point
Method:	DFT ( wb97x-d3bj )

JOB |

Atomic coordinates [Å]

39
SP_alt-constrF9
Au	0.033396	-1.897897	0.151567
C	1.314232	0.542077	1.307276
C	0.145516	-0.046054	1.064707
C	0.227329	2.575180	1.771499
C	1.473838	1.891396	2.085970
H	1.540971	1.675211	3.153227
C	-1.138248	0.635333	1.419168
H	-1.820737	-0.025345	1.957234
H	-1.646781	0.950407	0.503702
C	-0.945812	1.925055	2.332249
P	-0.096387	-3.968587	-0.856557
C	0.312617	-3.958005	-2.621807
C	1.013645	-5.208681	-0.139485
H	2.266648	0.138262	0.978639
C	-1.740815	-4.725263	-0.773308
H	-2.466114	-4.073500	-1.264216
H	-1.734922	-5.699749	-1.267381
H	-2.031592	-4.849081	0.271664
H	-0.372534	-3.292110	-3.149944
H	0.231794	-4.966022	-3.035465
H	1.331839	-3.590568	-2.756289
H	2.046473	-4.865947	-0.227103
H	0.901740	-6.163107	-0.659406
H	0.776658	-5.340755	0.917984
H	2.371068	2.406492	1.756936
H	-1.861879	2.506651	2.291133
H	-0.742591	1.577176	3.344397
C	0.134360	3.640544	0.799927
C	-1.036159	4.412187	0.707738
C	1.207556	3.910314	-0.068781
C	-1.132578	5.431282	-0.220477
H	-1.863037	4.242406	1.383183
C	1.106672	4.907517	-1.015973
H	2.111715	3.318513	-0.027112
C	-0.062628	5.667702	-1.081336
H	-2.026412	6.038971	-0.282767
H	1.923088	5.105873	-1.698721
C	-0.163058	6.724400	-2.058219
N	-0.242211	7.565363	-2.837070

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	C3	2.067781
Au1	P11	2.306711
C2	C5	1.566046
C2	H14	1.085433
C2	C3	1.330652
C3	C7	1.495988
C4	C28	1.444851
C4	C5	1.456103
C4	C10	1.453741
C5	H6	1.091000
C5	H25	1.085638
C7	H9	1.093597
C7	H8	1.091697
C7	C10	1.591896
C10	H27	1.089386
C10	H26	1.085874
P11	C15	1.812080
P11	C12	1.812044
P11	C13	1.812235
C12	H20	1.092586
C12	H21	1.091746
C12	H19	1.091685
C13	H22	1.091731
C13	H24	1.091717
C13	H23	1.092598
C15	H18	1.091718
C15	H16	1.091716
C15	H17	1.092596
C28	C30	1.406833
C28	C29	1.405008
C29	C31	1.381823
C29	H32	1.081101
C30	C33	1.379045
C30	H34	1.081420
C31	H36	1.082638
C31	C35	1.393473
C33	H37	1.082601
C33	C35	1.396215
C35	C38	1.442566
C38	N39	1.148953

Solvation input


CPCM Dielectric	-0.08637712941395Eh
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
N	1.8900

Total SCF energy

	Value	Units
Total Energy	-1154.01806793094897	Eh
Nuclear Repulsion	1561.39861392924809	Eh
Electronic Energy	-2715.32454784496031	Eh
One Electron Energy	-4707.03192734355889	Eh
Two Electron Energy	1991.70737949859858	Eh
Potential Energy	-2213.92280383172692	Eh
Kinetic Energy	1059.90473590077818	Eh
Virial Ratio	2.08879414238128

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	-3.675061003	3.583229549	-0.091831454
y	255.265384701	-255.601110662	-0.335725961
z	-17.626141998	19.667903680	2.041761683
μ [Debye]			5.264612679

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1154.01806793	Eh
Dispersion correction	-0.10809784	Eh
Final Single Point Energy	-1154.12616577	Eh
CPCM Dielectric	-0.08637713	Eh
Nuclear Repulsion	1561.39861393	Eh

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