C16

Title:	C16
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396232
Program:	Orca 6.0.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C15H21AuO2P
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

40
C16
C	-2.904534	-0.970206	-0.372323
H	-2.160597	-1.670480	0.034095
H	-3.582391	-1.571194	-0.998275
C	-2.224433	-0.013432	-1.257495
C	-1.828294	0.868946	-2.020363
H	-1.716744	1.662854	-2.749497
C	-3.518027	2.019738	1.641060
H	-3.024645	2.819692	2.200799
H	-4.504493	2.240580	1.222439
C	-2.958149	0.811527	1.487897
C	-3.700543	-0.285793	0.754900
H	-4.005632	-1.077703	1.458382
H	-4.626716	0.136466	0.339620
Au	0.079610	0.059893	-1.222120
P	2.330115	-0.412618	-0.936487
C	3.087058	-0.903197	-2.512966
C	3.300288	0.999432	-0.341956
C	2.677090	-1.773930	0.212620
H	2.042949	-2.640158	-0.022047
H	3.735723	-2.060132	0.120054
H	2.487924	-1.448356	1.244831
H	2.607098	-1.820031	-2.884712
H	4.162162	-1.087735	-2.367685
H	2.951516	-0.105019	-3.256769
H	3.216015	1.830496	-1.057036
H	4.356976	0.708999	-0.242095
H	2.915462	1.329955	0.633551
C	-1.592714	0.510505	2.007365
C	-1.250344	-0.765411	2.471404
C	-0.602838	1.509852	2.016526
C	0.035899	-1.039380	2.938743
H	-1.995009	-1.564804	2.484877
C	0.674497	1.242054	2.487829
H	-0.823059	2.508921	1.628908
C	1.004833	-0.042828	2.952880
H	0.302016	-2.035010	3.301581
O	1.689167	2.144670	2.514653
H	1.391080	3.009601	2.199248
O	2.259816	-0.314840	3.371541
H	2.782695	0.500670	3.342614

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	C11	1.540352
C1	C4	1.470198
C1	H3	1.101132
C1	H2	1.099546
C4	Au14	2.305481
C4	C5	1.231862
C5	H6	1.083683
C5	Au14	2.220778
C7	H8	1.093920
C7	H9	1.094134
C7	C10	1.340409
C10	C28	1.491601
C10	C11	1.514115
C11	H13	1.099344
C11	H12	1.102310
Au14	P15	2.317245
P15	C16	1.816292
P15	C18	1.814940
P15	C17	1.813446
C16	H24	1.099410
C16	H23	1.100459
C16	H22	1.099610
C17	H26	1.100415
C17	H25	1.099595
C17	H27	1.099523
C18	H19	1.098888
C18	H20	1.100538
C18	H21	1.098746
C28	C30	1.406639
C28	C29	1.400183
C29	C31	1.395667
C29	H32	1.092583
C30	H34	1.094022
C30	C33	1.387598
C31	H36	1.092588
C31	C35	1.390018
C33	O37	1.358304
C33	C35	1.405815
C35	O39	1.350648
O37	H38	0.967699
O39	H40	0.969173

Solvation input


CPCM Dielectric	-0.08419386307160Eh
Parameters:
Epsilon	8.9300
Refrac	1.4242
Epsilon function type	CPCM

Total SCF energy

	Value	Units
Total Energy	-1210.83240042857187	Eh
Nuclear Repulsion	1799.98887306799679	Eh
Electronic Energy	-3010.73351563768347	Eh
One Electron Energy	-5264.25527227497332	Eh
Two Electron Energy	2253.52175663728985	Eh
Potential Energy	-2322.10562602264145	Eh
Kinetic Energy	1111.27322559406934	Eh
Virial Ratio	2.08959018587106
Dispersion correction	-0.025302053	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1210.83240043	Eh
Final Single Point Energy	-1210.87067825
CPCM Dielectric	-0.08419386	Eh
Nuclear Repulsion	1799.98887307	Eh
Zero point vibrational energy	0.32709573	Eh
Dispersion correction	-0.025302053	Eh


Total enthalpy	-1210.51969296	Eh
Final Gibbs free energy	-1210.59272202	Eh

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