D11

Title:	D11
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396212
Program:	Orca 6.0.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C15H21AuOP
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

39
D11
Au	-0.370836	-2.137485	0.018660
C	-0.959308	-0.175139	-0.117960
C	-0.212359	0.885509	-0.458737
C	0.473298	3.168468	-0.276029
C	-0.702589	2.320987	-0.551153
H	-0.949996	2.563497	-1.610708
C	1.266049	0.946964	-0.783954
H	1.418611	0.900056	-1.876385
H	1.840400	0.127680	-0.331445
C	1.692544	2.325612	-0.267295
P	0.269553	-4.388061	0.162525
C	-1.070012	-5.565186	-0.210624
C	1.615460	-4.849978	-0.975388
H	-2.014829	0.072263	0.086100
C	0.872949	-4.895760	1.805131
H	0.085112	-4.731311	2.554868
H	1.156417	-5.959244	1.804026
H	1.747477	-4.288058	2.080413
H	-1.897412	-5.415651	0.498505
H	-0.709390	-6.602132	-0.133507
H	-1.446475	-5.386968	-1.228532
H	1.307919	-4.649802	-2.012243
H	1.865199	-5.916661	-0.870361
H	2.507349	-4.245548	-0.753771
H	-1.599941	2.574629	0.031462
H	1.961697	2.270572	0.808992
H	2.552885	2.790948	-0.768600
C	0.443620	4.573673	-0.047174
C	-0.789898	5.266141	-0.068572
C	1.644408	5.282148	0.202029
C	-0.825846	6.638721	0.147980
H	-1.729891	4.744624	-0.255473
C	1.595135	6.648165	0.425887
H	2.602401	4.761327	0.221515
C	0.374483	7.323318	0.397333
H	2.512212	7.206651	0.622828
H	0.345269	8.403624	0.570338
O	-2.017899	7.253682	0.112322
H	-1.915065	8.201381	0.282000

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	2.344331
Au1	C2	2.053233
C2	C3	1.341281
C2	H14	1.103165
C3	C5	1.519692
C3	C7	1.515003
C4	C10	1.482243
C4	C28	1.424028
C4	C5	1.475340
C5	H25	1.099552
C5	H6	1.114755
C7	C10	1.532809
C7	H8	1.104029
C7	H9	1.098121
C10	H27	1.099105
C10	H26	1.110795
P11	C12	1.821894
P11	C15	1.822087
P11	C13	1.821999
C12	H21	1.099829
C12	H20	1.100569
C12	H19	1.099916
C13	H24	1.099962
C13	H23	1.100551
C13	H22	1.099873
C15	H18	1.099946
C15	H17	1.100615
C15	H16	1.099926
C28	C30	1.416309
C28	C29	1.414757
C29	H32	1.091100
C29	C31	1.390023
C30	C33	1.385115
C30	H34	1.090589
C31	C35	1.404151
C31	O38	1.341804
C33	C35	1.395220
C33	H36	1.091660
C35	H37	1.094461
O38	H39	0.968245

Solvation input


CPCM Dielectric	-0.08076884759247Eh
Parameters:
Epsilon	8.9300
Refrac	1.4242
Epsilon function type	CPCM

Total SCF energy

	Value	Units
Total Energy	-1135.70475159151852	Eh
Nuclear Repulsion	1456.93310553668266	Eh
Electronic Energy	-2592.54966884702117	Eh
One Electron Energy	-4478.87089318702147	Eh
Two Electron Energy	1886.32122434000030	Eh
Potential Energy	-2172.63001829620680	Eh
Kinetic Energy	1036.92526670468851	Eh
Virial Ratio	2.09526191333031
Dispersion correction	-0.016111771	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1135.70475159	Eh
Final Single Point Energy	-1135.72086587
CPCM Dielectric	-0.08076885	Eh
Nuclear Repulsion	1456.93310554	Eh
Zero point vibrational energy	0.32351924	Eh
Dispersion correction	-0.016111771	Eh


Total enthalpy	-1135.3762782	Eh
Final Gibbs free energy	-1135.44507806	Eh

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