Phosphamidon_Z_CONF151_gas

Title:	Phosphamidon_Z_CONF151_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395999
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_CONF151_gas
Cl	-0.468051	-1.902216	0.594115
P	2.771627	0.675084	0.037285
O	1.355338	0.051318	-0.424182
O	-2.395427	1.038223	1.482654
O	3.702406	-0.613714	0.002744
O	3.207349	1.423859	-1.298028
O	2.756586	1.453674	1.281180
N	-3.226015	-0.332610	-0.109121
C	-4.580035	0.105821	0.190416
C	-3.051569	-1.127827	-1.310916
C	-2.215480	0.216438	0.606944
C	-4.943875	1.413329	-0.498250
C	-3.510340	-2.569681	-1.159541
C	-0.822683	-0.237224	0.279182
C	0.132626	0.588899	-0.144380
C	-0.046068	2.043439	-0.416636
C	3.647189	-1.548499	1.077891
C	4.394374	2.210772	-1.307018
H	-5.263172	-0.685905	-0.121822
H	-4.689232	0.207184	1.268891
H	-3.606730	-0.647544	-2.123113
H	-2.006583	-1.101595	-1.614293
H	-4.320216	2.228832	-0.136475
H	-4.827851	1.344345	-1.580869
H	-5.983461	1.672208	-0.296256
H	-3.355285	-3.109715	-2.093773
H	-2.950978	-3.077568	-0.376795
H	-4.571193	-2.638970	-0.917895
H	0.335776	2.289038	-1.408305
H	-1.086660	2.346004	-0.358839
H	0.505356	2.634061	0.316451
H	3.864977	-1.069927	2.032937
H	4.400423	-2.305578	0.875317
H	2.668213	-2.027114	1.131111
H	4.398974	2.766054	-2.241647
H	5.283073	1.579281	-1.267616
H	4.416032	2.913639	-0.473546

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	1.731226
P2	O6	1.591722
P2	O5	1.590139
P2	O3	1.614903
P2	O7	1.467550
O3	C15	1.364664
O4	C11	1.214323
O5	C17	1.425768
O6	C18	1.424198
N8	C9	1.454412
N8	C10	1.451590
N8	C11	1.354763
C9	H20	1.088718
C9	C12	1.521912
C9	H19	1.091329
C10	C13	1.520634
C10	H22	1.088449
C10	H21	1.094778
C11	C14	1.501040
C12	H23	1.088520
C12	H24	1.091001
C12	H25	1.090211
C13	H28	1.090231
C13	H27	1.087900
C13	H26	1.090169
C14	C15	1.332103
C15	C16	1.490551
C16	H31	1.091018
C16	H29	1.090656
C16	H30	1.085227
C17	H32	1.090218
C17	H34	1.091008
C17	H33	1.086999
C18	H37	1.090489
C18	H35	1.087148
C18	H36	1.090926

Total SCF energy

	Value	Units
Total Energy	-1625.15594676	Eh
Nuclear Repulsion	1790.88670866	Eh
Electronic Energy	-3416.04265542	Eh
One Electron Energy	-5794.35045485	Eh
Two Electron Energy	2378.30779942	Eh
Potential Energy	-3245.32355128	Eh
Kinetic Energy	1620.16760452	Eh
Virial Ratio	2.00307891
Dispersion correction	-0.018116795	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.17315	18.25539	0.08224
y	4.11795	-4.61483	-0.49688
z	-9.39832	7.80995	-1.58837
μ [Debye]			4.23542

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1625.15594676	Eh
Final Single Point Energy	-1625.17406356
Nuclear Repulsion	1790.88670866	Eh
Dispersion correction	-0.018116795	Eh

Report data

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