PBu3H+_mecn_opt

Title:	PBu3H+_mecn_opt
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/305262
Program:	Orca 5.0.3 - RELEASE
Author:	Mulks, Florian
Formula:	C12H28P
Calculation type:	Geometry optimization
Method:	DFT ( PBEh-3c )

JOB |

Atomic coordinates [Å]

41
PBu3H+_mecn_opt
C	-3.870816	-2.904246	-0.684132
C	-3.139263	-2.095759	0.376397
C	-1.796878	-1.575428	-0.122625
C	-1.081798	-0.763192	0.954683
P	0.510051	-0.095006	0.415899
C	1.688740	-1.438128	0.125469
C	3.046669	-0.990797	-0.417727
C	3.799428	0.011374	0.451882
C	4.063791	-0.479487	1.868063
C	0.321546	0.919244	-1.072428
C	-0.781724	1.972659	-0.982053
C	-0.556710	3.019926	0.102200
C	-1.611496	4.114699	0.068161
H	-3.285800	-3.771976	-0.993597
H	-4.065973	-2.303653	-1.574046
H	-4.829390	-3.267065	-0.313057
H	-3.758042	-1.251094	0.692452
H	-2.979103	-2.709661	1.267032
H	-1.176775	-2.419929	-0.434962
H	-1.956306	-0.960712	-1.012843
H	-1.691300	0.083426	1.282452
H	-0.878264	-1.370358	1.840799
H	0.992809	0.704382	1.454045
H	1.208202	-2.121281	-0.578531
H	1.781144	-1.974781	1.072468
H	3.650492	-1.893882	-0.532492
H	2.918345	-0.583479	-1.422919
H	3.262193	0.965178	0.484144
H	4.748733	0.232410	-0.040495
H	4.686431	0.227971	2.415446
H	3.142466	-0.605475	2.439136
H	4.580563	-1.440808	1.860466
H	1.290343	1.386674	-1.266564
H	0.135869	0.221859	-1.893468
H	-1.752914	1.490653	-0.839733
H	-0.831755	2.464402	-1.956404
H	0.438978	3.455991	-0.017903
H	-0.564800	2.550131	1.091053
H	-1.601906	4.643673	-0.886079
H	-2.612070	3.702296	0.208040
H	-1.443809	4.849249	0.855774

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	C2	1.521033
C1	H14	1.091315
C1	H15	1.091213
C1	H16	1.090045
C2	C3	1.523734
C2	H17	1.093726
C2	H18	1.093507
C3	C4	1.526977
C3	H20	1.093518
C3	H19	1.093281
C4	P5	1.808520
C4	H21	1.093475
C4	H22	1.093288
P5	C10	1.810899
P5	C6	1.810424
P5	H23	1.396361
C6	C7	1.529424
C6	H25	1.092402
C6	H24	1.092351
C7	C8	1.525520
C7	H26	1.092399
C7	H27	1.092147
C8	C9	1.521973
C8	H28	1.095173
C8	H29	1.092004
C9	H32	1.091444
C9	H31	1.091255
C9	H30	1.089865
C10	C11	1.528089
C10	H34	1.093128
C10	H33	1.093045
C11	C12	1.524140
C11	H35	1.093524
C11	H36	1.092554
C12	C13	1.520612
C12	H38	1.094807
C12	H37	1.093605
C13	H40	1.091234
C13	H39	1.091091
C13	H41	1.089962

Solvation input


CPCM Dielectric	-0.08102542Eh
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	-813.98120439	Eh
Nuclear Repulsion	989.17668496	Eh
Electronic Energy	-1803.15788935	Eh
One Electron Energy	-3055.11172111	Eh
Two Electron Energy	1251.95383176	Eh
Potential Energy	-1623.22916833	Eh
Kinetic Energy	809.24796394	Eh
Virial Ratio	2.00584894
Dispersion correction	-0.025068357	Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-3.03014	3.65315	0.62301
y	1.01270	-1.33254	-0.31984
z	-0.38063	0.50438	0.12374
μ [Debye]			1.80764

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-813.98120439	Eh
Final Single Point Energy	-813.94769883
CPCM Dielectric	-0.08102542	Eh
Nuclear Repulsion	989.17668496	Eh
Dispersion correction	-0.025068357	Eh

Report data

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