SP_C19

Title:	SP_C19
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396177
Program:	Orca 6.0.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C17H18AuN3O2P
Calculation type:	Single point
Method:	DFT ( wB97X-D3 )

JOB |

Atomic coordinates [Å]

42
SP_C19
C	-1.146654	-0.929294	3.015985
H	-0.433605	-1.499364	2.400588
H	-1.457216	-1.599418	3.833108
C	-2.355299	-0.642405	2.230478
C	-3.461491	-0.363436	1.764539
H	-4.513263	-0.166943	1.590569
C	-0.560565	2.521802	2.425001
H	-0.197449	3.260502	1.705530
H	-1.403387	2.818757	3.055413
C	0.004174	1.315031	2.569502
C	-0.505738	0.339229	3.604795
H	0.308703	0.018048	4.272023
H	-1.241575	0.851374	4.239963
Au	-2.185742	-0.319155	-0.038838
P	-1.410262	-0.218251	-2.220389
C	-2.604047	-0.909402	-3.400268
C	-1.084807	1.470739	-2.795179
C	0.115508	-1.171447	-2.456758
H	-0.094671	-2.235463	-2.275745
H	0.485481	-1.040268	-3.484475
H	0.886607	-0.843799	-1.747165
H	-2.810450	-1.959590	-3.149527
H	-2.191858	-0.850655	-4.418854
H	-3.543413	-0.340132	-3.354567
H	-2.029302	2.033755	-2.809143
H	-0.657240	1.447374	-3.808535
H	-0.385954	1.976313	-2.115911
C	1.144623	0.893765	1.703684
C	2.080547	-0.045810	2.148318
C	1.305297	1.423009	0.416632
C	3.156949	-0.441462	1.346823
H	1.996468	-0.490910	3.140440
C	2.367529	1.035837	-0.403629
H	0.587538	2.145340	0.024616
C	3.292013	0.097188	0.065569
N	4.388701	-0.343157	-0.803662
O	5.458957	-0.552216	-0.284641
O	4.141563	-0.468963	-1.980694
C	4.066247	-1.426513	1.877450
N	4.744728	-2.220778	2.370858
C	2.458486	1.628122	-1.715266
N	2.450942	2.154143	-2.744171

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

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
C1	H2	1.100969
C1	C4	1.469745
C1	H3	1.101456
C1	C11	1.538383
C4	C5	1.232308
C4	Au14	2.298485
C5	Au14	2.209449
C5	H6	1.084020
C7	H8	1.093238
C7	H9	1.093595
C7	C10	1.340189
C10	C28	1.492558
C10	C11	1.511301
C11	H13	1.098721
C11	H12	1.100756
Au14	P15	2.317480
P15	C17	1.813558
P15	C16	1.815193
P15	C18	1.814505
C16	H23	1.100395
C16	H24	1.099348
C16	H22	1.099258
C17	H27	1.097910
C17	H26	1.100114
C17	H25	1.099660
C18	H19	1.099578
C18	H21	1.097939
C18	H20	1.100132
C28	C29	1.398733
C28	C30	1.400863
C29	C31	1.399134
C29	H32	1.090637
C30	H34	1.091154
C30	C33	1.396806
C31	C39	1.441774
C31	C35	1.396423
C33	C35	1.398528
C33	C41	1.442035
C35	N36	1.467035
N36	O37	1.207699
N36	O38	1.209260
C39	N40	1.155268
C41	N42	1.155595

Solvation input


CPCM Dielectric	-0.11383600309316Eh
Parameters:
Epsilon	8.9300
Refrac	1.4242
Epsilon function type	CPCM

Total SCF energy

	Value	Units
Total Energy	-1450.30386019810726	Eh
Nuclear Repulsion	2385.88180569386213	Eh
Electronic Energy	-3836.07209763295714	Eh
One Electron Energy	-6750.02301011520194	Eh
Two Electron Energy	2913.95091248224480	Eh
Potential Energy	-2804.91751033592573	Eh
Kinetic Energy	1354.61365013781847	Eh
Virial Ratio	2.07064022280490
Dispersion correction	-0.027741345	Eh

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1450.3038602	Eh
Final Single Point Energy	-1450.33160154
CPCM Dielectric	-0.113836	Eh
Nuclear Repulsion	2385.88180569	Eh
Dispersion correction	-0.027741345	Eh

Report data

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