SP_constrF19

Title:	SP_constrF19
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/485060
Program:	Orca 6.1.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C17H18AuN3O2P
Calculation type:	Single point
Method:	DFT ( wb97x-d3bj )

JOB |

Atomic coordinates [Å]

42
SP_constrF19
Au	-0.158068	-2.837629	0.174062
C	1.161322	-0.333124	1.194336
C	0.062166	-1.099123	1.254141
C	0.178311	1.506764	1.888911
C	1.343827	0.766653	2.278387
H	1.244510	0.317828	3.267726
C	-0.984188	-0.651248	2.250160
H	-0.691118	-1.052774	3.229551
H	-1.966855	-1.067471	2.031899
C	-1.105882	0.885802	2.275233
P	-0.410374	-4.786162	-1.038054
C	-0.958130	-4.517704	-2.743601
C	1.110307	-5.758566	-1.189908
H	1.937248	-0.378060	0.440009
C	-1.624089	-5.933758	-0.337694
H	-2.599745	-5.446394	-0.289424
H	-1.695606	-6.831273	-0.956557
H	-1.319992	-6.212186	0.673108
H	-1.920973	-4.003288	-2.739826
H	-1.058226	-5.473908	-3.262570
H	-0.229283	-3.895115	-3.265989
H	1.877497	-5.158866	-1.683372
H	0.922882	-6.662407	-1.774334
H	1.466363	-6.035291	-0.195721
H	2.293349	1.280557	2.175606
H	-1.918887	1.213742	1.630513
H	-1.325068	1.237203	3.294758
C	0.248329	2.727756	1.083593
C	-0.865005	3.563970	0.999687
C	1.425241	3.085086	0.422806
C	-0.799071	4.758130	0.289137
H	-1.791016	3.317751	1.501781
C	1.481606	4.245480	-0.338489
H	2.306143	2.459179	0.465887
C	0.370705	5.081148	-0.386632
N	0.434415	6.328304	-1.172202
O	0.894780	6.246911	-2.289739
O	0.020608	7.333511	-0.637884
C	-1.970854	5.594782	0.243721
N	-2.935891	6.215565	0.226958
C	2.713459	4.563030	-1.014503
N	3.721733	4.776744	-1.519155

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	2.308607
Au1	C3	2.058513
C2	C5	1.554987
C2	C3	1.341072
C2	H14	1.083093
C3	C7	1.512449
C4	C28	1.464330
C4	C5	1.434532
C4	C10	1.477833
C5	H25	1.084552
C5	H6	1.090917
C7	H9	1.089272
C7	H8	1.098326
C7	C10	1.542064
C10	H26	1.088203
C10	H27	1.100435
P11	C12	1.811352
P11	C15	1.811238
P11	C13	1.811381
C12	H21	1.091661
C12	H19	1.091652
C12	H20	1.092554
C13	H24	1.091678
C13	H23	1.092525
C13	H22	1.091663
C15	H17	1.092538
C15	H18	1.091658
C15	H16	1.091677
C28	C30	1.396226
C28	C29	1.394922
C29	H32	1.081766
C29	C31	1.391131
C30	C33	1.388979
C30	H34	1.081482
C31	C39	1.440529
C31	C35	1.389021
C33	C35	1.390956
C33	C41	1.440588
C35	N36	1.475323
N36	O38	1.211269
N36	O37	1.211383
C39	N40	1.147584
C41	N42	1.147590

Solvation input


CPCM Dielectric	-0.11408656303827Eh
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
O	2.1140

Total SCF energy

	Value	Units
Total Energy	-1450.90191336238036	Eh
Nuclear Repulsion	2169.48786452370268	Eh
Electronic Energy	-3620.27297279464347	Eh
One Electron Energy	-6318.21574005650291	Eh
Two Electron Energy	2697.94276726185944	Eh
Potential Energy	-2806.66297014891143	Eh
Kinetic Energy	1355.76105678653107	Eh
Virial Ratio	2.07017523928690

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	21.152695185	-21.640671851	-0.487976666
y	373.160036273	-378.029187428	-4.869151155
z	-14.982621478	17.931598096	2.948976618
μ [Debye]			14.522370472

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1450.90191336	Eh
Dispersion correction	-0.12101318	Eh
Final Single Point Energy	-1451.02292654	Eh
CPCM Dielectric	-0.11408656	Eh
Nuclear Repulsion	2169.48786452	Eh

Report data

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