bialaphos_CONF95_gas

Title:	bialaphos_CONF95_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/357807
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C11H22N3O6P
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

43
bialaphos_CONF95_gas
P	2.833095	-1.396300	1.021982
O	2.671627	0.162345	0.723193
O	1.859521	-1.990290	1.998430
O	-1.533816	-1.291719	-1.149037
O	0.298604	1.215629	0.199623
O	-2.730574	4.835899	-1.529978
O	-3.981699	3.321732	-0.471698
N	-0.601894	-1.391510	0.897779
N	-0.250401	-3.704467	-1.879480
N	-1.875203	1.731323	-0.004267
C	1.530970	-2.088215	-1.418522
C	0.288976	-2.829169	-0.859836
C	2.814092	-2.231257	-0.598247
C	-0.718421	-1.782358	-0.384955
C	-1.281553	-0.204316	1.337945
C	4.543405	-1.487891	1.590259
C	-0.878671	0.966626	0.443762
C	-0.911061	0.107588	2.782654
C	-1.664303	2.830341	-0.913592
C	-1.331908	2.357314	-2.333323
C	-2.924983	3.669407	-0.922359
H	1.726087	-2.517979	-2.402107
H	1.318950	-1.029359	-1.589781
H	0.596063	-3.452648	-0.015397
H	3.650002	-1.829184	-1.177686
H	3.032171	-3.289731	-0.429468
H	-2.364090	-0.354718	1.271108
H	0.192199	-1.729535	1.451217
H	4.630396	-0.985175	2.552510
H	5.228951	-1.016940	0.887637
H	4.833041	-2.529273	1.723244
H	-0.695491	-3.138185	-2.592983
H	-0.987320	-4.275902	-1.486369
H	0.162726	0.253697	2.892587
H	-1.419531	1.007543	3.126141
H	-1.206151	-0.716087	3.431370
H	-0.838182	3.442005	-0.542124
H	-2.823824	1.410278	0.112193
H	1.752555	0.501981	0.564528
H	-2.139692	1.749406	-2.739440
H	-1.157357	3.203072	-2.996182
H	-0.430827	1.749668	-2.311946
H	-3.567597	5.318872	-1.549640

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	C16	1.804574
P1	O2	1.595218
P1	C13	1.822815
P1	O3	1.501373
O2	H39	0.992583
O4	C14	1.220417
O5	C17	1.227837
O6	C21	1.329549
O6	H43	0.966570
O7	C21	1.200259
N8	H28	1.025250
N8	C14	1.346012
N8	C15	1.437050
N9	C12	1.448015
N9	H32	1.013838
N9	H33	1.011990
N10	H38	1.008223
N10	C19	1.441940
N10	C17	1.333629
C11	C13	1.529612
C11	H22	1.090966
C11	C12	1.550384
C11	H23	1.093370
C12	H24	1.093666
C12	C14	1.528455
C13	H26	1.093806
C13	H25	1.093690
C15	H27	1.094977
C15	C18	1.523723
C15	C17	1.527410
C16	H30	1.088782
C16	H29	1.089136
C16	H31	1.089059
C18	H36	1.089197
C18	H35	1.089240
C18	H34	1.089244
C19	C21	1.514405
C19	H37	1.092976
C19	C20	1.532931
C20	H40	1.089494
C20	H41	1.088649
C20	H42	1.087032

Total SCF energy

	Value	Units
Total Energy	-1389.69746863	Eh
Nuclear Repulsion	2085.31648000	Eh
Electronic Energy	-3475.01394863	Eh
One Electron Energy	-6052.52127121	Eh
Two Electron Energy	2577.50732258	Eh
Potential Energy	-2774.25121187	Eh
Kinetic Energy	1384.55374325	Eh
Virial Ratio	2.00371508
Dispersion correction	-0.025335646	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.42891	-6.29574	0.13317
y	-5.97234	6.91249	0.94015
z	-2.44635	2.19566	-0.25070
μ [Debye]			2.49623

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1389.69746863	Eh
Final Single Point Energy	-1389.72280427
Nuclear Repulsion	2085.31648	Eh
Dispersion correction	-0.025335646	Eh

Report data

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