Phosphamidon_Z_CONF116_gas

Title:	Phosphamidon_Z_CONF116_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381078
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_CONF116_gas
Cl	-0.306647	-2.123831	-0.338778
P	2.820725	0.197348	-0.273188
O	1.365107	0.136497	-0.973230
O	-1.861414	0.178652	1.881929
O	3.212800	1.720923	-0.529434
O	2.524623	0.217547	1.293830
O	3.740400	-0.824896	-0.776222
N	-3.101566	-0.421243	0.089419
C	-4.335411	-0.174551	0.818647
C	-3.221079	-0.736417	-1.322327
C	-1.932675	-0.201168	0.729677
C	-4.754831	1.287942	0.790816
C	-3.696977	-2.155933	-1.590332
C	-0.668812	-0.461200	-0.036611
C	0.206255	0.493348	-0.344460
C	-0.004797	1.950036	-0.110945
C	4.559945	2.138331	-0.329197
C	2.222270	-0.970378	2.026824
H	-5.114509	-0.797188	0.375914
H	-4.212084	-0.509435	1.847359
H	-3.914222	-0.020529	-1.774996
H	-2.261690	-0.569723	-1.809869
H	-5.705921	1.418747	1.307353
H	-4.015871	1.913407	1.289008
H	-4.882934	1.650763	-0.230116
H	-3.764208	-2.328902	-2.664435
H	-3.005331	-2.884548	-1.172193
H	-4.684802	-2.343985	-1.168768
H	0.233644	2.509712	-1.015422
H	-1.028140	2.174391	0.176370
H	0.646125	2.312629	0.685557
H	4.640869	3.147203	-0.725993
H	5.260440	1.489358	-0.854932
H	4.813723	2.154978	0.731967
H	1.150084	-1.017321	2.214060
H	2.749689	-0.912180	2.976614
H	2.541868	-1.870509	1.501552

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	1.728239
P2	O6	1.594876
P2	O7	1.464182
P2	O3	1.616349
P2	O5	1.593947
O3	C15	1.365882
O4	C11	1.215330
O5	C17	1.424473
O6	C18	1.428238
N8	C11	1.350803
N8	C10	1.451429
N8	C9	1.454305
C9	C12	1.521701
C9	H20	1.088855
C9	H19	1.091184
C10	H22	1.088996
C10	C13	1.520964
C10	H21	1.094464
C11	C14	1.500721
C12	H25	1.091032
C12	H24	1.088790
C12	H23	1.090180
C13	H27	1.088161
C13	H26	1.090016
C13	H28	1.090357
C14	C15	1.331043
C15	C16	1.490306
C16	H31	1.090683
C16	H29	1.090032
C16	H30	1.086331
C17	H34	1.091215
C17	H32	1.087115
C17	H33	1.090072
C18	H37	1.090087
C18	H35	1.089424
C18	H36	1.087961

Total SCF energy

	Value	Units
Total Energy	-1625.15408216	Eh
Nuclear Repulsion	1820.63991149	Eh
Electronic Energy	-3445.79399365	Eh
One Electron Energy	-5853.69892532	Eh
Two Electron Energy	2407.90493167	Eh
Potential Energy	-3245.32327571	Eh
Kinetic Energy	1620.16919355	Eh
Virial Ratio	2.00307677
Dispersion correction	-0.019555921	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.13251	21.04479	-1.08772
y	9.57398	-8.70316	0.87082
z	2.06587	-2.18825	-0.12237
μ [Debye]			3.55528

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1625.15408216	Eh
Final Single Point Energy	-1625.17363808
Nuclear Repulsion	1820.63991149	Eh
Dispersion correction	-0.019555921	Eh

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