Phosphamidon_Z_CONF139_water

Title:	Phosphamidon_Z_CONF139_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395887
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_CONF139_water
Cl	-0.448589	-2.161038	0.136169
P	2.836882	0.184843	-0.357014
O	1.342087	-0.128048	-0.871879
O	-1.949790	0.468606	1.904311
O	3.096957	1.640610	-0.923013
O	2.718148	0.439688	1.205606
O	3.765826	-0.873234	-0.795776
N	-3.135320	-0.184600	0.090463
C	-4.390345	0.273067	0.678437
C	-3.203928	-0.674200	-1.280894
C	-2.001846	-0.013834	0.775576
C	-4.632044	1.755274	0.452244
C	-3.786442	-2.071188	-1.395594
C	-0.724642	-0.455862	0.123758
C	0.188563	0.395721	-0.333545
C	0.017970	1.872746	-0.386685
C	4.416462	2.209489	-0.854743
C	2.617208	-0.654028	2.132550
H	-5.195432	-0.307777	0.229626
H	-4.399148	0.038307	1.741836
H	-3.814307	0.029228	-1.851542
H	-2.212932	-0.639250	-1.729483
H	-5.600637	2.039062	0.864002
H	-3.870989	2.367416	0.935942
H	-4.639932	1.997952	-0.611157
H	-3.185238	-2.802847	-0.857568
H	-4.806178	-2.119468	-1.012942
H	-3.816983	-2.365913	-2.444567
H	0.664916	2.375974	0.333616
H	0.267727	2.242098	-1.381437
H	-1.005715	2.170332	-0.172701
H	4.696393	2.416437	0.177655
H	4.382296	3.140970	-1.411814
H	5.153228	1.547443	-1.308269
H	3.449990	-1.346700	2.016593
H	1.676897	-1.190491	2.004984
H	2.646506	-0.220537	3.128210

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	1.727421
P2	O6	1.587711
P2	O7	1.474780
P2	O3	1.611645
P2	O5	1.583430
O3	C15	1.376501
O4	C11	1.228617
O5	C17	1.438533
O6	C18	1.437230
N8	C11	1.335404
N8	C10	1.457750
N8	C9	1.459541
C9	C12	1.518723
C9	H20	1.089040
C9	H19	1.089484
C10	H21	1.092251
C10	H22	1.088360
C10	C13	1.517911
C11	C14	1.500502
C12	H23	1.090070
C12	H25	1.090769
C12	H24	1.089902
C13	H27	1.090236
C13	H28	1.090018
C13	H26	1.089148
C14	C15	1.329761
C15	C16	1.487793
C16	H29	1.091151
C16	H30	1.090106
C16	H31	1.087326
C17	H32	1.089511
C17	H33	1.085888
C17	H34	1.089410
C18	H37	1.086329
C18	H36	1.090069
C18	H35	1.089388

Solvation input


CPCM Dielectric	-0.04454749Eh
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	-1625.17239249	Eh
Nuclear Repulsion	1809.05310447	Eh
Electronic Energy	-3434.22549696	Eh
One Electron Energy	-5831.18166024	Eh
Two Electron Energy	2396.95616327	Eh
Potential Energy	-3245.26321392	Eh
Kinetic Energy	1620.09082143	Eh
Virial Ratio	2.00313660
Dispersion correction	-0.019233385	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.93229	19.39751	-1.53478
y	11.94707	-10.43689	1.51018
z	-1.16913	0.39836	-0.77077
μ [Debye]			5.81305

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1625.17239249	Eh
Final Single Point Energy	-1625.19162587
CPCM Dielectric	-0.04454749	Eh
Nuclear Repulsion	1809.05310447	Eh
Dispersion correction	-0.019233385	Eh

Report data

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