Phosphamidon_Z_CONF15_octanol

Title:	Phosphamidon_Z_CONF15_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395947
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C10H19ClNO5P
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

37
Phosphamidon_Z_CONF15_octanol
Cl	-0.347774	-1.656693	1.388262
P	2.407015	0.186230	-0.444776
O	1.460734	0.534360	0.817306
O	-2.771228	0.791783	1.821127
O	3.294099	1.497041	-0.505897
O	3.426538	-0.874499	0.138586
O	1.660388	-0.193020	-1.660714
N	-2.960212	-0.272410	-0.166680
C	-4.404521	-0.073914	-0.194166
C	-2.360986	-0.892689	-1.340641
C	-2.266162	0.198849	0.876986
C	-4.805039	1.280133	-0.754522
C	-2.585514	-2.393203	-1.412273
C	-0.787403	-0.062661	0.885561
C	0.136362	0.859432	0.637749
C	-0.132328	2.247138	0.179131
C	4.327072	1.627584	-1.493149
C	3.114289	-2.271149	0.229019
H	-4.835054	-0.868063	-0.804106
H	-4.805136	-0.205991	0.810388
H	-2.786622	-0.411298	-2.224410
H	-1.295190	-0.670468	-1.365992
H	-4.425008	1.421246	-1.767544
H	-5.892270	1.357388	-0.796736
H	-4.437370	2.098094	-0.135035
H	-3.644644	-2.648261	-1.464415
H	-2.110428	-2.789899	-2.310021
H	-2.156210	-2.904784	-0.551761
H	-1.194339	2.480550	0.163859
H	0.363237	2.966885	0.832368
H	0.252511	2.398103	-0.832373
H	5.165229	0.968684	-1.267151
H	4.666016	2.659425	-1.457305
H	3.952528	1.411799	-2.494020
H	2.796930	-2.507618	1.242871
H	4.024260	-2.820420	-0.000738
H	2.338352	-2.569395	-0.475231

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C14	1.728271
P2	O6	1.582683
P2	O7	1.476410
P2	O3	1.615393
P2	O5	1.583944
O3	C15	1.375454
O4	C11	1.223955
O5	C17	1.434831
O6	C18	1.433984
N8	C10	1.456709
N8	C9	1.458144
N8	C11	1.339040
C9	H20	1.089525
C9	C12	1.519163
C9	H19	1.089981
C10	H22	1.089011
C10	C13	1.518910
C10	H21	1.092681
C11	C14	1.501729
C12	H25	1.089956
C12	H23	1.091123
C12	H24	1.090789
C13	H27	1.090425
C13	H26	1.090656
C13	H28	1.089265
C14	C15	1.328536
C15	C16	1.486019
C16	H31	1.092718
C16	H30	1.091027
C16	H29	1.087466
C17	H33	1.086676
C17	H34	1.090224
C17	H32	1.089831
C18	H35	1.088361
C18	H36	1.087444
C18	H37	1.089494

Solvation input


CPCM Dielectric	-0.03281588Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
P	2.1200
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1625.17930175	Eh
Nuclear Repulsion	1825.55108376	Eh
Electronic Energy	-3450.73038552	Eh
One Electron Energy	-5864.46123959	Eh
Two Electron Energy	2413.73085407	Eh
Potential Energy	-3245.28627093	Eh
Kinetic Energy	1620.10696918	Eh
Virial Ratio	2.00313086
Dispersion correction	-0.019314055	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.88095	15.73235	0.85139
y	2.69423	-3.12635	-0.43212
z	-15.39204	13.45928	-1.93276
μ [Debye]			5.47943

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1625.17930175	Eh
Final Single Point Energy	-1625.19861581
CPCM Dielectric	-0.03281588	Eh
Nuclear Repulsion	1825.55108376	Eh
Dispersion correction	-0.019314055	Eh

Report data

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