Phosphamidon_Z_CONF141_gas

Title:	Phosphamidon_Z_CONF141_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381069
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_CONF141_gas
Cl	-0.352820	-1.609208	0.888811
P	2.685028	0.368315	-0.173291
O	1.380663	-0.178525	-0.962121
O	-2.032940	1.481376	1.115730
O	2.338084	0.218879	1.375683
O	3.615612	-0.882222	-0.461814
O	3.160157	1.698475	-0.580276
N	-3.145979	-0.113081	-0.041471
C	-4.431499	0.464020	0.318288
C	-3.155843	-1.219912	-0.980665
C	-2.026493	0.485893	0.417423
C	-4.848508	1.597549	-0.606685
C	-3.596136	-2.538377	-0.362739
C	-0.715752	-0.146091	0.050212
C	0.170321	0.428504	-0.759813
C	-0.061017	1.680875	-1.535082
C	1.837503	1.317600	2.139267
C	5.007822	-0.788282	-0.177600
H	-5.174292	-0.335057	0.292618
H	-4.385546	0.817225	1.347339
H	-3.819180	-0.957740	-1.810488
H	-2.164012	-1.328791	-1.416581
H	-5.836518	1.967010	-0.331409
H	-4.150062	2.429988	-0.539026
H	-4.897535	1.271459	-1.646536
H	-2.930669	-2.831228	0.446558
H	-4.611087	-2.487549	0.032357
H	-3.579638	-3.325994	-1.116208
H	-1.077928	2.049162	-1.432535
H	0.619844	2.468315	-1.209008
H	0.139152	1.501295	-2.592206
H	0.768315	1.454629	1.971256
H	2.362517	2.242530	1.901408
H	2.001018	1.072233	3.185844
H	5.189595	-0.776375	0.897970
H	5.450409	0.101693	-0.625464
H	5.475965	-1.671914	-0.602874

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	1.725016
P2	O5	1.594372
P2	O3	1.619461
P2	O6	1.585268
P2	O7	1.469935
O3	C15	1.369066
O4	C11	1.216002
O5	C17	1.428576
O6	C18	1.424026
N8	C9	1.454316
N8	C10	1.451640
N8	C11	1.350038
C9	H20	1.088950
C9	C12	1.521302
C9	H19	1.091295
C10	C13	1.521197
C10	H22	1.088855
C10	H21	1.094238
C11	C14	1.500763
C12	H23	1.090157
C12	H24	1.088742
C12	H25	1.090884
C13	H27	1.090326
C13	H26	1.087920
C13	H28	1.090105
C14	C15	1.330949
C15	C16	1.490970
C16	H30	1.090852
C16	H31	1.090792
C16	H29	1.086397
C17	H33	1.089822
C17	H34	1.087320
C17	H32	1.090948
C18	H35	1.090887
C18	H36	1.090193
C18	H37	1.086656

Total SCF energy

	Value	Units
Total Energy	-1625.15479843	Eh
Nuclear Repulsion	1827.71778759	Eh
Electronic Energy	-3452.87258602	Eh
One Electron Energy	-5868.04640411	Eh
Two Electron Energy	2415.17381809	Eh
Potential Energy	-3245.33266073	Eh
Kinetic Energy	1620.17786230	Eh
Virial Ratio	2.00307185
Dispersion correction	-0.019371787	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.12170	20.37914	-0.74257
y	4.81495	-5.58128	-0.76633
z	-4.71000	4.40797	-0.30202
μ [Debye]			2.81886

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1625.15479843	Eh
Final Single Point Energy	-1625.17417022
Nuclear Repulsion	1827.71778759	Eh
Dispersion correction	-0.019371787	Eh

Report data

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