bialaphos_CONF16_gas

Title:	bialaphos_CONF16_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/293351
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C11H22N3O6P
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

43
bialaphos_CONF16_gas
P	2.226685	-0.161746	0.547895
O	2.853503	1.192193	-0.038889
O	1.048983	0.030762	1.461591
O	-1.319869	-2.583819	-1.320066
O	-3.261839	1.409658	-0.716729
O	-0.603647	3.928706	-2.048099
O	0.885752	2.367687	-1.542533
N	-1.423546	-1.391201	0.606777
N	0.265652	-4.407944	0.370109
N	-1.198051	1.365044	0.208307
C	1.577712	-2.657062	-0.646355
C	0.409011	-2.967531	0.287451
C	1.850153	-1.177484	-0.911372
C	-0.861352	-2.287777	-0.233571
C	-2.615885	-0.642271	0.299817
C	3.644112	-0.894534	1.384387
C	-2.379452	0.804523	-0.144565
C	-3.562186	-0.632710	1.498412
C	-0.949079	2.764003	-0.012571
C	-0.203763	3.384794	1.168808
C	-0.127625	2.973037	-1.271937
H	2.467439	-3.146781	-0.244833
H	1.375823	-3.131646	-1.609654
H	0.645304	-2.606265	1.292458
H	1.000599	-0.707624	-1.417022
H	2.694993	-1.085708	-1.598446
H	-3.102868	-1.139276	-0.539090
H	-0.913016	-1.159486	1.444925
H	4.484612	-1.038835	0.707472
H	3.365323	-1.857179	1.810765
H	3.958207	-0.242332	2.198547
H	-0.072700	-4.762734	-0.516326
H	-0.425664	-4.657113	1.064810
H	-4.475533	-0.091207	1.260990
H	-3.827458	-1.651793	1.777093
H	-3.100825	-0.152150	2.363814
H	-1.908610	3.264356	-0.142100
H	-0.465045	0.825156	0.666699
H	2.208365	1.686668	-0.586013
H	0.740472	2.877468	1.363320
H	0.001193	4.440800	0.992263
H	-0.818277	3.306827	2.063901
H	-0.024589	4.035767	-2.815950

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	C13	1.817405
P1	C16	1.801609
P1	O2	1.603236
P1	O3	1.502958
O2	H39	0.979823
O4	C14	1.215874
O5	C17	1.213329
O6	C21	1.319973
O6	H43	0.967660
O7	C21	1.211034
N8	C15	1.441108
N8	C14	1.351331
N8	H28	1.008377
N9	C12	1.449887
N9	H32	1.012978
N9	H33	1.011243
N10	C19	1.438006
N10	C17	1.354404
N10	H38	1.019264
C11	C12	1.527824
C11	C13	1.527616
C11	H23	1.092673
C11	H22	1.092089
C12	C14	1.532107
C12	H24	1.093795
C13	H25	1.094620
C13	H26	1.092817
C15	C17	1.531858
C15	C18	1.527156
C15	H27	1.089923
C16	H31	1.089440
C16	H30	1.089131
C16	H29	1.088796
C18	H36	1.092114
C18	H35	1.089294
C18	H34	1.088025
C19	C20	1.528572
C19	C21	1.518053
C19	H37	1.089876
C20	H41	1.090103
C20	H40	1.089401
C20	H42	1.088530

Total SCF energy

	Value	Units
Total Energy	-1389.69661177	Eh
Nuclear Repulsion	2138.16909236	Eh
Electronic Energy	-3527.86570413	Eh
One Electron Energy	-6157.64794843	Eh
Two Electron Energy	2629.78224430	Eh
Potential Energy	-2774.24438291	Eh
Kinetic Energy	1384.54777114	Eh
Virial Ratio	2.00371879
Dispersion correction	-0.026744222	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.88335	-0.46097	1.42238
y	-7.04305	7.60146	0.55841
z	8.83559	-8.12677	0.70881
μ [Debye]			4.28156

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1389.69661177	Eh
Nuclear Repulsion	2138.16909236	Eh
Dispersion correction	-0.026744222	Eh

Report data

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