PBu3H+_mecn_sp

Title:	PBu3H+_mecn_sp
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/305260
Program:	Orca 5.0.3 - RELEASE
Author:	Mulks, Florian
Formula:	C12H28P
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

41
PBu3H+_mecn_sp
C	-3.950397	-2.878927	-0.802806
C	-3.218843	-2.070440	0.257723
C	-1.876458	-1.550109	-0.241300
C	-1.161378	-0.737873	0.836009
P	0.430471	-0.069687	0.297225
C	1.609160	-1.412809	0.006795
C	2.967088	-0.965478	-0.536402
C	3.719848	0.036693	0.333207
C	3.984211	-0.454168	1.749389
C	0.241966	0.944563	-1.191103
C	-0.861304	1.997978	-1.100728
C	-0.636290	3.045245	-0.016474
C	-1.691076	4.140019	-0.050513
H	-3.365381	-3.746657	-1.112271
H	-4.145553	-2.278334	-1.692721
H	-4.908970	-3.241746	-0.431731
H	-3.837623	-1.225775	0.573777
H	-3.058683	-2.684342	1.148358
H	-1.256356	-2.394610	-0.553636
H	-2.035886	-0.935393	-1.131517
H	-1.770880	0.108745	1.163777
H	-0.957845	-1.345039	1.722124
H	0.913228	0.729701	1.335370
H	1.128621	-2.095962	-0.697206
H	1.701564	-1.949462	0.953794
H	3.570912	-1.868563	-0.651167
H	2.838765	-0.558160	-1.541593
H	3.182613	0.990498	0.365470
H	4.669153	0.257729	-0.159170
H	4.606851	0.253290	2.296771
H	3.062885	-0.580156	2.320461
H	4.500982	-1.415489	1.741792
H	1.210762	1.411993	-1.385239
H	0.056288	0.247178	-2.012142
H	-1.832494	1.515972	-0.958407
H	-0.911335	2.489721	-2.075078
H	0.359398	3.481310	-0.136578
H	-0.644380	2.575451	0.972379
H	-1.681486	4.668992	-1.004754
H	-2.691651	3.727616	0.089366
H	-1.523389	4.874568	0.737099

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	1.521034
C1	H14	1.091315
C1	H15	1.091213
C1	H16	1.090044
C2	C3	1.523734
C2	H17	1.093727
C2	H18	1.093507
C3	C4	1.526978
C3	H20	1.093517
C3	H19	1.093280
C4	P5	1.808520
C4	H21	1.093475
C4	H22	1.093287
P5	C10	1.810900
P5	C6	1.810424
P5	H23	1.396360
C6	C7	1.529424
C6	H25	1.092402
C6	H24	1.092352
C7	C8	1.525521
C7	H26	1.092400
C7	H27	1.092146
C8	C9	1.521974
C8	H28	1.095174
C8	H29	1.092004
C9	H32	1.091443
C9	H31	1.091255
C9	H30	1.089864
C10	C11	1.528089
C10	H34	1.093127
C10	H33	1.093044
C11	C12	1.524141
C11	H35	1.093524
C11	H36	1.092553
C12	C13	1.520612
C12	H38	1.094807
C12	H37	1.093605
C13	H40	1.091234
C13	H39	1.091091
C13	H41	1.089960

Solvation input


CPCM Dielectric	-0.08330598Eh
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	-813.56764792	Eh
Nuclear Repulsion	989.21494548	Eh
Electronic Energy	-1802.78259340	Eh
One Electron Energy	-3055.27225637	Eh
Two Electron Energy	1252.48966297	Eh
Potential Energy	-1625.40721756	Eh
Kinetic Energy	811.83956964	Eh
Virial Ratio	2.00212860
MP2 Energy	-814.75466562	Eh
Dispersion correction	-0.026669887	Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-3.03014	3.66351	0.63338
y	1.01270	-1.33393	-0.32123
z	-0.38063	0.52072	0.14009
μ [Debye]			1.83991

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-813.56764792	Eh
CPCM Dielectric	-0.08330598	Eh
Nuclear Repulsion	989.21494548	Eh
MP2 Energy	-814.75466562	Eh
Dispersion correction	-0.026669887	Eh

Report data

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