Phosphamidon_E_CONF108_octanol

Title:	Phosphamidon_E_CONF108_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381148
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_E_CONF108_octanol
Cl	-2.470111	-1.723432	-1.231734
P	2.142633	-0.115174	-0.214644
O	0.917857	-0.832694	0.566280
O	-0.857328	1.228628	-1.332413
O	1.895267	1.408547	0.133235
O	3.376466	-0.445124	0.728125
O	2.257667	-0.489420	-1.635871
N	-1.861907	1.078370	0.689972
C	-2.021588	2.524041	0.785449
C	-2.414254	0.282748	1.777799
C	-1.276857	0.562469	-0.393876
C	-3.278782	3.020886	0.093109
C	-1.517829	0.230129	3.001210
C	-1.142545	-0.932358	-0.461706
C	-0.046494	-1.580150	-0.083425
C	0.264450	-3.024614	-0.200979
C	2.270639	2.451329	-0.777901
C	3.866658	-1.786826	0.838453
H	-2.052145	2.780957	1.844527
H	-1.137605	3.011662	0.375015
H	-3.382135	0.715076	2.040381
H	-2.623562	-0.726478	1.428516
H	-3.249957	2.827993	-0.979068
H	-4.172135	2.545949	0.501551
H	-3.381910	4.097302	0.235338
H	-0.567395	-0.254016	2.779417
H	-1.308788	1.225871	3.394644
H	-2.007992	-0.338555	3.792319
H	0.432999	-3.457111	0.787205
H	-0.534765	-3.581015	-0.683004
H	1.176619	-3.169401	-0.783948
H	1.806393	3.363698	-0.412534
H	1.917901	2.251882	-1.788643
H	3.353045	2.581132	-0.788495
H	4.088797	-2.214977	-0.139338
H	3.151630	-2.422015	1.362551
H	4.785010	-1.738370	1.418233

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	1.726607
P2	O3	1.620109
P2	O6	1.587458
P2	O5	1.582383
P2	O7	1.474171
O3	C15	1.382310
O4	C11	1.225000
O5	C17	1.434736
O6	C18	1.432698
N8	C11	1.335352
N8	C10	1.456526
N8	C9	1.457593
C9	H20	1.089796
C9	H19	1.090223
C9	C12	1.518791
C10	H22	1.088276
C10	H21	1.092085
C10	C13	1.517591
C11	C14	1.502381
C12	H23	1.089772
C12	H25	1.090658
C12	H24	1.091086
C13	H26	1.089456
C13	H27	1.090867
C13	H28	1.090649
C14	C15	1.328179
C15	C16	1.482222
C16	H31	1.092185
C16	H30	1.086589
C16	H29	1.091774
C17	H32	1.086938
C17	H34	1.090213
C17	H33	1.088946
C18	H37	1.087135
C18	H36	1.090600
C18	H35	1.090291

Solvation input


CPCM Dielectric	-0.03730832Eh
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	-1625.17817548	Eh
Nuclear Repulsion	1868.13023390	Eh
Electronic Energy	-3493.30840938	Eh
One Electron Energy	-5950.27448971	Eh
Two Electron Energy	2456.96608033	Eh
Potential Energy	-3245.28576384	Eh
Kinetic Energy	1620.10758836	Eh
Virial Ratio	2.00312978
Dispersion correction	-0.020513873	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.32899	2.17398	-0.15502
y	9.84179	-10.30084	-0.45905
z	15.10252	-12.25487	2.84765
μ [Debye]			7.34217

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1625.17817548	Eh
Final Single Point Energy	-1625.19868936
CPCM Dielectric	-0.03730832	Eh
Nuclear Repulsion	1868.1302339	Eh
Dispersion correction	-0.020513873	Eh

Report data

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