bialaphos_CONF96_octanol

Title:	bialaphos_CONF96_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/357782
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_CONF96_octanol
P	2.889501	-1.353385	0.464631
O	2.496171	0.067423	-0.160170
O	2.207894	-1.675137	1.770257
O	-1.845040	-1.877684	-0.781068
O	0.048906	0.931111	-0.504007
O	-1.894968	5.290296	-0.860923
O	-2.447495	4.226747	1.022700
N	-0.566748	-1.328154	0.986476
N	-0.530194	-4.413429	-0.899558
N	-1.980187	1.799690	-0.068432
C	1.170028	-2.703687	-1.365308
C	0.109172	-3.228169	-0.366236
C	2.593526	-2.603066	-0.820262
C	-0.869922	-2.095140	-0.070673
C	-1.266118	-0.100123	1.242679
C	4.673864	-1.204310	0.612221
C	-1.008557	0.909399	0.125983
C	-0.796877	0.498646	2.564469
C	-1.875750	2.943059	-0.940060
C	-2.850752	2.851330	-2.111877
C	-2.105317	4.206713	-0.131463
H	1.196905	-3.403899	-2.202393
H	0.873541	-1.743689	-1.795808
H	0.604186	-3.519395	0.563506
H	3.274581	-2.376349	-1.645210
H	2.912959	-3.566499	-0.412092
H	-2.340743	-0.293814	1.305645
H	0.307920	-1.497958	1.480646
H	5.096797	-2.142534	0.970897
H	4.921709	-0.420759	1.329309
H	5.134559	-0.960134	-0.344656
H	-1.058137	-4.172389	-1.730740
H	-1.205382	-4.769248	-0.233129
H	-0.989316	-0.198855	3.379411
H	0.271760	0.717060	2.544626
H	-1.330704	1.423225	2.780528
H	-0.856782	2.977185	-1.330195
H	-2.837928	1.690594	0.454519
H	1.526987	0.281414	-0.234141
H	-2.720418	3.682723	-2.802438
H	-2.669811	1.929107	-2.662331
H	-3.886143	2.847813	-1.768451
H	-2.066492	6.089512	-0.338100

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	O3	1.507571
P1	C16	1.796652
P1	O2	1.601181
P1	C13	1.816660
O2	H39	0.995280
O4	C14	1.225889
O5	C17	1.231092
O6	H43	0.970315
O6	C21	1.323069
O7	C21	1.203985
N8	H28	1.018863
N8	C15	1.436252
N8	C14	1.340801
N9	C12	1.448469
N9	H32	1.013749
N9	H33	1.013219
N10	C19	1.441504
N10	H38	1.010495
N10	C17	1.332096
C11	C13	1.527595
C11	H22	1.091664
C11	H23	1.093083
C11	C12	1.548755
C12	H24	1.092827
C12	C14	1.526348
C13	H26	1.094003
C13	H25	1.093515
C15	C18	1.525071
C15	H27	1.093755
C15	C17	1.527247
C16	H30	1.090685
C16	H31	1.089713
C16	H29	1.089856
C18	H35	1.090909
C18	H34	1.089803
C18	H36	1.089265
C19	C21	1.517680
C19	H37	1.091634
C19	C20	1.527154
C20	H40	1.088612
C20	H42	1.090866
C20	H41	1.089144

Solvation input


CPCM Dielectric	-0.05657212Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
P	2.1200
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1389.73533544	Eh
Nuclear Repulsion	2060.65868520	Eh
Electronic Energy	-3450.39402065	Eh
One Electron Energy	-6003.79432497	Eh
Two Electron Energy	2553.40030432	Eh
Potential Energy	-2774.17958790	Eh
Kinetic Energy	1384.44425246	Eh
Virial Ratio	2.00382181
Dispersion correction	-0.024309029	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.22796	-1.51101	-0.28305
y	-5.70590	7.23252	1.52661
z	-3.21372	2.64369	-0.57003
μ [Debye]			4.20404

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1389.73533544	Eh
Final Single Point Energy	-1389.75964447
CPCM Dielectric	-0.05657212	Eh
Nuclear Repulsion	2060.6586852	Eh
Dispersion correction	-0.024309029	Eh

Report data

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