Phosphamidon_Z_CONF152_water

Title:	Phosphamidon_Z_CONF152_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395874
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_CONF152_water
Cl	-0.764983	0.926548	2.063476
P	2.783837	-0.348038	-0.245424
O	1.333628	-0.037969	0.383172
O	-2.707353	-1.640732	0.914271
O	2.775719	0.596074	-1.515932
O	3.715351	0.434478	0.768123
O	3.105710	-1.772882	-0.461120
N	-3.146580	0.251195	-0.247541
C	-4.541316	-0.122651	-0.456739
C	-2.713865	1.516829	-0.828258
C	-2.347567	-0.563118	0.446190
C	-5.432848	0.264293	0.709379
C	-2.325990	1.395700	-2.289498
C	-0.941559	-0.096211	0.679038
C	0.112117	-0.501442	-0.024431
C	0.026309	-1.413876	-1.197040
C	3.819785	0.504241	-2.499102
C	4.088916	-0.156988	2.023007
H	-4.877346	0.376560	-1.365164
H	-4.606613	-1.192486	-0.651770
H	-3.536279	2.224309	-0.712080
H	-1.885339	1.926859	-0.255291
H	-5.148663	-0.257541	1.622757
H	-5.390939	1.337164	0.900919
H	-6.468053	0.006201	0.485647
H	-1.460705	0.744826	-2.415645
H	-3.143563	0.997543	-2.891523
H	-2.069123	2.377694	-2.686770
H	0.476061	-0.964849	-2.083518
H	0.535768	-2.356412	-0.996329
H	-1.006616	-1.646669	-1.441382
H	3.899784	-0.506765	-2.894808
H	4.776138	0.811697	-2.078456
H	3.547787	1.181888	-3.302386
H	4.745733	0.552978	2.515978
H	4.621892	-1.094344	1.872601
H	3.214212	-0.328175	2.649181

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	1.730284
P2	O7	1.476586
P2	O3	1.610708
P2	O5	1.582910
P2	O6	1.583454
O3	C15	1.368589
O4	C11	1.228738
O5	C17	1.437056
O6	C18	1.436703
N8	C11	1.335212
N8	C9	1.459045
N8	C10	1.458185
C9	H19	1.089662
C9	H20	1.089425
C9	C12	1.518020
C10	H21	1.091050
C10	H22	1.087599
C10	C13	1.516688
C11	C14	1.499693
C12	H23	1.089647
C12	H25	1.090099
C12	H24	1.090640
C13	H28	1.090008
C13	H27	1.090591
C13	H26	1.090077
C14	C15	1.330156
C15	C16	1.488258
C16	H30	1.090049
C16	H29	1.090754
C16	H31	1.086660
C17	H33	1.089075
C17	H34	1.085566
C17	H32	1.088630
C18	H35	1.085579
C18	H37	1.089269
C18	H36	1.088725

Solvation input


CPCM Dielectric	-0.04492311Eh
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	-1625.17258518	Eh
Nuclear Repulsion	1790.93066796	Eh
Electronic Energy	-3416.10325314	Eh
One Electron Energy	-5794.96424243	Eh
Two Electron Energy	2378.86098929	Eh
Potential Energy	-3245.28374840	Eh
Kinetic Energy	1620.11116322	Eh
Virial Ratio	2.00312412
Dispersion correction	-0.018352838	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.77828	15.04124	0.26296
y	2.91165	-0.60093	2.31072
z	-15.86776	13.81667	-2.05109
μ [Debye]			7.88186

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1625.17258518	Eh
Final Single Point Energy	-1625.19093802
CPCM Dielectric	-0.04492311	Eh
Nuclear Repulsion	1790.93066796	Eh
Dispersion correction	-0.018352838	Eh

Report data

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