Phosphamidon_E_CONF76_water

Title:	Phosphamidon_E_CONF76_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381089
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_CONF76_water
Cl	-2.354922	-2.314644	0.769460
P	2.201203	-0.187824	-0.257362
O	0.728599	-0.496084	-0.836909
O	-1.073646	0.457985	1.938992
O	2.795596	0.396956	-1.602297
O	2.023137	1.094662	0.663427
O	2.886060	-1.325033	0.391113
N	-1.976266	1.097275	-0.032445
C	-2.207212	2.454229	0.454884
C	-2.404207	0.810802	-1.396667
C	-1.398819	0.212142	0.779397
C	-0.975400	3.335654	0.349837
C	-3.886592	0.500934	-1.494112
C	-1.164928	-1.176079	0.258115
C	-0.082323	-1.538046	-0.422426
C	0.301535	-2.894162	-0.884569
C	4.105503	0.984780	-1.621360
C	2.264403	1.036114	2.078952
H	-3.016727	2.877113	-0.138943
H	-2.567057	2.416499	1.482665
H	-2.158279	1.682550	-2.004948
H	-1.825318	-0.014498	-1.803383
H	-1.219042	4.348054	0.672012
H	-0.162840	2.974694	0.978861
H	-0.614768	3.390717	-0.677907
H	-4.159922	0.332428	-2.535759
H	-4.140003	-0.397157	-0.930320
H	-4.498143	1.322400	-1.119198
H	0.607791	-2.859927	-1.930473
H	1.140296	-3.283577	-0.306292
H	-0.521395	-3.597797	-0.792966
H	4.330687	1.205553	-2.660720
H	4.854633	0.294754	-1.234052
H	4.125983	1.909245	-1.045595
H	2.003819	2.013896	2.473444
H	3.314612	0.836735	2.283558
H	1.648696	0.280462	2.562137

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	1.724497
P2	O5	1.582441
P2	O7	1.477428
P2	O3	1.612285
P2	O6	1.588814
O3	C15	1.383863
O4	C11	1.229161
O5	C17	1.435882
O6	C18	1.437132
N8	C9	1.460188
N8	C11	1.332664
N8	C10	1.458184
C9	C12	1.518323
C9	H20	1.089608
C9	H19	1.089392
C10	H22	1.087037
C10	C13	1.517557
C10	H21	1.091069
C11	C14	1.501199
C12	H23	1.090005
C12	H25	1.090571
C12	H24	1.089136
C13	H27	1.090250
C13	H26	1.090015
C13	H28	1.090579
C14	C15	1.328981
C15	C16	1.483231
C16	H31	1.086603
C16	H29	1.090358
C16	H30	1.090673
C17	H34	1.089293
C17	H32	1.086148
C17	H33	1.089651
C18	H36	1.088372
C18	H35	1.086087
C18	H37	1.087921

Solvation input


CPCM Dielectric	-0.04108232Eh
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	-1625.17055163	Eh
Nuclear Repulsion	1857.64958975	Eh
Electronic Energy	-3482.82014138	Eh
One Electron Energy	-5929.09796750	Eh
Two Electron Energy	2446.27782612	Eh
Potential Energy	-3245.27897677	Eh
Kinetic Energy	1620.10842514	Eh
Virial Ratio	2.00312456
Dispersion correction	-0.020354814	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.72516	1.61703	-0.10813
y	18.55640	-16.86959	1.68681
z	-7.00972	4.84758	-2.16214
μ [Debye]			6.97577

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1625.17055163	Eh
Final Single Point Energy	-1625.19090645
CPCM Dielectric	-0.04108232	Eh
Nuclear Repulsion	1857.64958975	Eh
Dispersion correction	-0.020354814	Eh

Report data

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