Phosphamidon_Z_CONF82_water

Title:	Phosphamidon_Z_CONF82_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395836
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_CONF82_water
Cl	-0.726125	-1.884208	0.822890
P	2.674284	-0.171813	0.295390
O	1.462082	-0.060433	1.350970
O	-2.839690	0.609585	1.779670
O	2.022511	-0.176360	-1.150603
O	3.298169	1.281873	0.391646
O	3.550509	-1.309253	0.633859
N	-2.689750	0.559543	-0.477392
C	-4.086186	0.964293	-0.624853
C	-1.936778	0.298475	-1.698243
C	-2.204909	0.379087	0.754042
C	-5.087867	-0.147509	-0.361324
C	-2.377786	-0.950458	-2.439193
C	-0.809245	-0.158874	0.872755
C	0.267248	0.581396	1.110801
C	0.279591	2.065481	1.173830
C	1.749391	-1.378555	-1.888167
C	4.450992	1.628928	-0.393113
H	-4.282727	1.811171	0.033403
H	-4.202370	1.333481	-1.643132
H	-2.049528	1.169885	-2.345721
H	-0.877364	0.239217	-1.457788
H	-6.097929	0.235560	-0.509074
H	-4.948079	-0.986063	-1.042311
H	-5.024720	-0.522747	0.658745
H	-1.742539	-1.090937	-3.314005
H	-2.293287	-1.839803	-1.815340
H	-3.406450	-0.873933	-2.791487
H	0.805457	2.401006	2.067574
H	0.785948	2.491755	0.306970
H	-0.726440	2.476690	1.203237
H	0.744446	-1.733943	-1.671608
H	2.469512	-2.162434	-1.660031
H	1.821138	-1.124342	-2.941750
H	4.769751	2.611747	-0.059165
H	4.199781	1.673657	-1.451949
H	5.261807	0.918097	-0.238614

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	1.728055
P2	O5	1.586104
P2	O7	1.475161
P2	O3	1.611238
P2	O6	1.584835
O3	C15	1.377408
O4	C11	1.228002
O5	C17	1.436617
O6	C18	1.437113
N8	C11	1.335689
N8	C9	1.461369
N8	C10	1.457944
C9	H20	1.089353
C9	H19	1.090473
C9	C12	1.519512
C10	H22	1.087974
C10	H21	1.091465
C10	C13	1.517672
C11	C14	1.500458
C12	H24	1.089246
C12	H25	1.088729
C12	H23	1.090320
C13	H27	1.089618
C13	H28	1.090008
C13	H26	1.090215
C14	C15	1.327969
C15	C16	1.485474
C16	H31	1.087224
C16	H30	1.090666
C16	H29	1.089904
C17	H34	1.086190
C17	H32	1.087710
C17	H33	1.088617
C18	H35	1.085846
C18	H36	1.089147
C18	H37	1.089299

Solvation input


CPCM Dielectric	-0.04844222Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
P	2.1200
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1625.17182704	Eh
Nuclear Repulsion	1841.69344744	Eh
Electronic Energy	-3466.86527447	Eh
One Electron Energy	-5895.81231614	Eh
Two Electron Energy	2428.94704167	Eh
Potential Energy	-3245.27901784	Eh
Kinetic Energy	1620.10719081	Eh
Virial Ratio	2.00312611
Dispersion correction	-0.020802439	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.57525	15.37260	-0.20265
y	9.92481	-8.13729	1.78752
z	-19.83457	15.79044	-4.04413
μ [Debye]			11.25051

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1625.17182704	Eh
Final Single Point Energy	-1625.19262948
CPCM Dielectric	-0.04844222	Eh
Nuclear Repulsion	1841.69344744	Eh
Dispersion correction	-0.020802439	Eh

Report data

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