Phosphamidon_Z_CONF115_gas

Title:	Phosphamidon_Z_CONF115_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396004
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_CONF115_gas
Cl	-0.311900	-2.107512	-0.365136
P	2.815436	0.183448	-0.266378
O	1.360867	0.157491	-0.970681
O	-1.863317	0.182441	1.884334
O	3.237749	1.701402	-0.509339
O	2.515576	0.196587	1.299938
O	3.716374	-0.852658	-0.774860
N	-3.104448	-0.419775	0.092915
C	-4.337573	-0.184957	0.827321
C	-3.225284	-0.719262	-1.322154
C	-1.935141	-0.196016	0.731398
C	-4.766758	1.274867	0.811446
C	-3.698159	-2.136711	-1.606109
C	-0.672406	-0.449017	-0.038909
C	0.204683	0.508022	-0.334003
C	0.001539	1.962034	-0.078770
C	4.594394	2.086291	-0.307781
C	2.206678	-0.993973	2.025997
H	-5.114426	-0.809266	0.383186
H	-4.209332	-0.525868	1.853469
H	-3.920808	-0.000050	-1.765788
H	-2.267280	-0.544193	-1.809391
H	-5.716782	1.395687	1.332396
H	-4.030173	1.901659	1.311507
H	-4.901166	1.644437	-0.206173
H	-3.765136	-2.297672	-2.682073
H	-3.005205	-2.868807	-1.196644
H	-4.685494	-2.331839	-1.186895
H	-1.017294	2.187390	0.222945
H	0.663148	2.310641	0.715307
H	0.233391	2.532734	-0.978212
H	4.852581	2.080257	0.752467
H	4.695768	3.099474	-0.688709
H	5.278569	1.430708	-0.846705
H	2.734100	-0.943819	2.976198
H	2.521891	-1.892173	1.495077
H	1.134209	-1.036176	2.212237

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	1.728292
P2	O6	1.594815
P2	O7	1.464158
P2	O3	1.616319
P2	O5	1.594228
O3	C15	1.365647
O4	C11	1.215586
O5	C17	1.424518
O6	C18	1.428290
N8	C11	1.350928
N8	C10	1.451452
N8	C9	1.454335
C9	C12	1.521689
C9	H20	1.088874
C9	H19	1.091109
C10	H22	1.088954
C10	C13	1.520987
C10	H21	1.094455
C11	C14	1.500627
C12	H25	1.090961
C12	H24	1.088801
C12	H23	1.090198
C13	H27	1.088031
C13	H26	1.089997
C13	H28	1.090250
C14	C15	1.331274
C15	C16	1.490155
C16	H30	1.090785
C16	H31	1.090160
C16	H29	1.086203
C17	H32	1.091248
C17	H33	1.087163
C17	H34	1.090103
C18	H36	1.089953
C18	H37	1.089337
C18	H35	1.087921

Total SCF energy

	Value	Units
Total Energy	-1625.15408627	Eh
Nuclear Repulsion	1821.03321064	Eh
Electronic Energy	-3446.18729690	Eh
One Electron Energy	-5854.49448206	Eh
Two Electron Energy	2408.30718516	Eh
Potential Energy	-3245.32371458	Eh
Kinetic Energy	1620.16962832	Eh
Virial Ratio	2.00307650
Dispersion correction	-0.019534388	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.05746	20.98847	-1.06898
y	9.44046	-8.58140	0.85905
z	2.23746	-2.34575	-0.10829
μ [Debye]			3.49664

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1625.15408627	Eh
Final Single Point Energy	-1625.17362065
Nuclear Repulsion	1821.03321064	Eh
Dispersion correction	-0.019534388	Eh

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