P2_dH_Ph3P_Ph3P+2_PPh3_C18H15P_sp_orca

Title:	P2_dH_Ph3P_Ph3P+2_PPh3_C18H15P_sp_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/488760
Program:	Orca 6.0.1 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	C18H15P
Calculation type:	Single point
Method:	DFT ( DSD-BLYP )

JOB |

Atomic coordinates [Å]

34
P2_dH_Ph3P_Ph3P+2_PPh3_C18H15P_sp_orca
P	-0.243037	-0.154283	-1.178422
C	-0.669137	1.479089	-0.466690
C	-1.865356	2.056862	-0.889695
C	-2.272771	3.285360	-0.394729
C	-1.476351	3.964259	0.516419
C	-0.276653	3.406062	0.930769
C	0.124601	2.169354	0.445369
C	1.511503	-0.332441	-0.682564
C	2.464198	0.244530	-1.521733
C	3.814152	0.165474	-1.220764
C	4.232903	-0.512666	-0.084692
C	3.294703	-1.103991	0.747324
C	1.941329	-1.012289	0.453338
C	-1.081439	-1.301456	-0.021303
C	-1.665832	-0.913122	1.180727
C	-2.292806	-1.848729	1.991845
C	-2.337476	-3.182362	1.615631
C	-1.759306	-3.578977	0.417989
C	-1.146111	-2.642457	-0.398381
H	-2.483755	1.540039	-1.614431
H	-3.206700	3.718281	-0.728497
H	-1.787128	4.928269	0.897312
H	0.351092	3.932937	1.637674
H	1.060983	1.742670	0.780899
H	2.145321	0.761291	-2.419570
H	4.540568	0.623888	-1.878924
H	5.287380	-0.584436	0.147491
H	3.615211	-1.637503	1.632774
H	1.219505	-1.473862	1.114741
H	-1.633664	0.123697	1.489280
H	-2.744904	-1.532795	2.923077
H	-2.825670	-3.910239	2.250301
H	-1.795682	-4.616967	0.114168
H	-0.710586	-2.955425	-1.340221

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
P1	C2	1.831946
P1	C8	1.831946
P1	C14	1.832443
C2	C7	1.392242
C2	C3	1.394165
C3	C4	1.385708
C3	H20	1.083866
C4	C5	1.387580
C4	H21	1.082148
C5	H22	1.082117
C5	C6	1.386559
C6	C7	1.387827
C6	H23	1.082301
C7	H24	1.082336
C8	C13	1.391839
C8	C9	1.394535
C9	C10	1.385355
C9	H25	1.083898
C10	H26	1.082127
C10	C11	1.387763
C11	H27	1.082119
C11	C12	1.386411
C12	C13	1.387969
C12	H28	1.082304
C13	H29	1.082374
C14	C15	1.391831
C14	C19	1.394509
C15	H30	1.082235
C15	C16	1.387937
C16	C17	1.386402
C16	H31	1.082312
C17	H32	1.082102
C17	C18	1.387779
C18	C19	1.385474
C18	H33	1.082152
C19	H34	1.083833

Total SCF energy

	Value	Units
Total Energy	-1033.96494737822354	Eh
Nuclear Repulsion	1416.89000177674234	Eh
Electronic Energy	-2450.85496012380190	Eh
One Electron Energy	-4224.34416627937026	Eh
Two Electron Energy	1773.48920615556835	Eh
Potential Energy	-2065.83471331801411	Eh
Kinetic Energy	1031.86976593979034	Eh
Virial Ratio	2.00203047080900
MP2 Energy	-1035.53212637	Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment SCF

	NUC	ELEC	TOTAL
x	1.185313458	-1.069664267	0.115649191
y	0.756898465	-0.673308142	0.083590323
z	5.749452590	-5.179697595	0.569754994
μ [Debye]			1.492931132

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1033.96494738	Eh
Dispersion correction	-0.03479917	Eh
Final Single Point Energy	-1035.56692554	Eh
Nuclear Repulsion	1416.89000178	Eh
MP2 Energy	-1035.53212637	Eh

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