Phosphamidon_Z_CONF158_water

Title:	Phosphamidon_Z_CONF158_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395870
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_CONF158_water
Cl	-0.476047	-1.182223	2.076690
P	2.688036	0.626495	-0.212291
O	1.374275	0.497012	0.709928
O	-2.811621	1.323426	1.347836
O	3.720813	-0.238982	0.612867
O	2.245336	-0.201289	-1.494185
O	3.190976	1.992279	-0.451006
N	-3.062515	-0.558914	0.112154
C	-4.504664	-0.357873	0.013440
C	-2.455944	-1.608330	-0.704280
C	-2.337473	0.333963	0.796177
C	-4.935245	0.529760	-1.141584
C	-1.945476	-1.148888	-2.058412
C	-0.870225	0.058395	0.934821
C	0.083909	0.782103	0.354321
C	-0.152628	1.904241	-0.593644
C	3.474827	-1.603418	0.987666
C	2.942283	-0.049238	-2.741865
H	-4.961554	-1.342777	-0.082300
H	-4.860461	0.057847	0.954771
H	-1.649799	-2.086605	-0.149802
H	-3.215659	-2.377407	-0.838727
H	-4.713208	0.076858	-2.106998
H	-6.012787	0.689429	-1.093801
H	-4.452031	1.506078	-1.101373
H	-1.151455	-0.408099	-1.964289
H	-1.533545	-2.005150	-2.593410
H	-2.737803	-0.725272	-2.673635
H	0.306872	2.819545	-0.217785
H	0.269607	1.695510	-1.577964
H	-1.212851	2.094921	-0.733361
H	4.413728	-1.993617	1.369720
H	3.162312	-2.203035	0.133345
H	2.718690	-1.658557	1.769241
H	2.438361	-0.693710	-3.456241
H	3.981952	-0.362048	-2.650785
H	2.897678	0.980455	-3.092392

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	1.731581
P2	O3	1.610348
P2	O7	1.474890
P2	O5	1.580052
P2	O6	1.588856
O3	C15	1.368495
O4	C11	1.228080
O5	C17	1.436199
O6	C18	1.437206
N8	C9	1.459437
N8	C10	1.461426
N8	C11	1.338209
C9	H20	1.088815
C9	C12	1.519004
C9	H19	1.089931
C10	H22	1.089368
C10	H21	1.089065
C10	C13	1.518334
C11	C14	1.499325
C12	H23	1.089240
C12	H24	1.090355
C12	H25	1.090096
C13	H27	1.090456
C13	H28	1.088913
C13	H26	1.089999
C14	C15	1.330829
C15	C16	1.487878
C16	H29	1.090959
C16	H30	1.091209
C16	H31	1.086256
C17	H32	1.086166
C17	H34	1.088872
C17	H33	1.089528
C18	H37	1.088635
C18	H35	1.086101
C18	H36	1.089522

Solvation input


CPCM Dielectric	-0.04781891Eh
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	-1625.17184816	Eh
Nuclear Repulsion	1822.33365240	Eh
Electronic Energy	-3447.50550056	Eh
One Electron Energy	-5857.10502344	Eh
Two Electron Energy	2409.59952288	Eh
Potential Energy	-3245.27134327	Eh
Kinetic Energy	1620.09949510	Eh
Virial Ratio	2.00313089
Dispersion correction	-0.019909401	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.07492	16.51384	-0.56107
y	-4.68891	1.40304	-3.28587
z	-21.97581	19.17038	-2.80543
μ [Debye]			11.07424

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1625.17184816	Eh
Final Single Point Energy	-1625.19175756
CPCM Dielectric	-0.04781891	Eh
Nuclear Repulsion	1822.3336524	Eh
Dispersion correction	-0.019909401	Eh

Report data

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