PBu3_mecn_opt

Title:	PBu3_mecn_opt
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/305259
Program:	Orca 5.0.3 - RELEASE
Author:	Mulks, Florian
Formula:	C12H27P
Calculation type:	Geometry optimization
Method:	DFT ( PBEh-3c )

JOB |

Atomic coordinates [Å]

40
PBu3_mecn_opt
C	-3.747223	-3.727126	0.426735
C	-2.358645	-3.307743	-0.033228
C	-1.928967	-1.963785	0.544408
C	-0.543979	-1.537107	0.071328
P	0.010878	0.072004	0.809620
C	-0.998649	1.254487	-0.201099
C	-0.818132	2.709556	0.216920
C	-1.693223	3.664169	-0.587426
C	-1.539524	5.114352	-0.151844
C	1.657588	0.259280	-0.024296
C	2.741453	-0.620156	0.590519
C	4.087652	-0.477157	-0.111168
C	5.168178	-1.352880	0.507435
H	-3.794172	-3.809653	1.514122
H	-4.033011	-4.693134	0.009320
H	-4.500520	-2.999139	0.120295
H	-1.628823	-4.071585	0.251385
H	-2.332178	-3.255657	-1.125847
H	-1.943781	-2.018106	1.637760
H	-2.669951	-1.206284	0.269457
H	-0.518040	-1.466898	-1.021537
H	0.187693	-2.299441	0.355077
H	-2.048682	0.971685	-0.080757
H	-0.758494	1.126140	-1.262088
H	0.229796	3.008196	0.107307
H	-1.052577	2.815029	1.281157
H	-1.448989	3.569728	-1.649818
H	-2.739612	3.359180	-0.489280
H	-1.810785	5.241424	0.897796
H	-2.174389	5.778840	-0.738844
H	-0.509091	5.455569	-0.267841
H	1.548124	0.042501	-1.092467
H	1.952422	1.309990	0.054738
H	2.435090	-1.670713	0.557904
H	2.856818	-0.372062	1.650431
H	4.401061	0.570812	-0.081415
H	3.970778	-0.728637	-1.169511
H	6.122258	-1.236743	-0.007729
H	4.894244	-2.408460	0.461776
H	5.327505	-1.100578	1.557406

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
C1	C2	1.521709
C1	H14	1.091524
C1	H16	1.091479
C1	H15	1.090450
C2	C3	1.524634
C2	H18	1.094180
C2	H17	1.094120
C3	C4	1.524484
C3	H19	1.094801
C3	H20	1.094743
C4	P5	1.855311
C4	H21	1.095425
C4	H22	1.094080
P5	C10	1.855301
P5	C6	1.854444
C6	C7	1.524648
C6	H24	1.095374
C6	H23	1.094088
C7	C8	1.524481
C7	H25	1.095150
C7	H26	1.094847
C8	C9	1.521968
C8	H28	1.094340
C8	H27	1.094187
C9	H31	1.091639
C9	H29	1.091547
C9	H30	1.090489
C10	C11	1.525178
C10	H32	1.095429
C10	H33	1.094150
C11	C12	1.524816
C11	H34	1.094802
C11	H35	1.094657
C12	C13	1.522201
C12	H36	1.094235
C12	H37	1.094071
C13	H40	1.091550
C13	H39	1.091501
C13	H38	1.090482

Solvation input


CPCM Dielectric	-0.00678161Eh
Parameters:
Epsilon	36.6000
Refrac	1.3440
Epsilon function type	CPCM
Radii (Å):
C	2.0400
P	2.1600
H	1.3200

Total SCF energy

	Value	Units
Total Energy	-813.52384787	Eh
Nuclear Repulsion	921.01875012	Eh
Electronic Energy	-1734.54259799	Eh
One Electron Energy	-2937.46014401	Eh
Two Electron Energy	1202.91754603	Eh
Potential Energy	-1622.38932102	Eh
Kinetic Energy	808.86547315	Eh
Virial Ratio	2.00575915
Dispersion correction	-0.022173761	Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.11936	0.14302	0.02367
y	-0.42861	0.34984	-0.07877
z	-4.14365	3.34287	-0.80078
μ [Debye]			2.04614

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-813.52384787	Eh
Final Single Point Energy	-813.48911171
CPCM Dielectric	-0.00678161	Eh
Nuclear Repulsion	921.01875012	Eh
Dispersion correction	-0.022173761	Eh

Report data

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