/low-field_CCS Phosphamidon_C106

Title:	/low-field_CCS Phosphamidon_C106
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/495171
Program:	Orca 6.0.1 - RELEASE
Author:	Haack, Alexander: Ieritano, Christian
Formula:	C10H20ClNO5P
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wB97X-D3 Grid 0.1 )

JOB |

Atomic coordinates [Å]

38
/low-field_CCS Phosphamidon_C106
Cl	-0.227878	-0.296663	-2.094091
P	2.383132	0.033627	0.355583
O	1.534786	-1.322565	0.081321
O	-1.270999	1.360175	0.602933
O	3.171483	-0.363270	1.633773
O	3.463368	0.101372	-0.753595
O	1.476446	1.192898	0.467919
N	-2.967829	0.031671	-0.007189
C	-3.932303	1.007678	0.535696
C	-3.504992	-1.201365	-0.607132
C	-1.697406	0.254577	0.067481
C	-4.154593	0.799963	2.024350
C	-4.056235	-0.968207	-2.002526
C	-0.625354	-0.623810	-0.452665
C	0.220328	-1.167982	0.424245
C	-0.121001	-1.515739	1.829887
C	4.151578	0.522911	2.213372
C	3.254222	0.700554	-2.045987
H	-3.556417	2.006546	0.326967
H	-4.855491	0.872928	-0.023923
H	-2.706534	-1.940577	-0.621370
H	-4.278249	-1.564427	0.070623
H	-4.521057	-0.204517	2.237272
H	-3.236143	0.967596	2.585702
H	-4.899932	1.509072	2.380804
H	-3.273627	-0.628392	-2.679670
H	-4.458080	-1.903975	-2.388130
H	-4.862718	-0.235699	-2.007128
H	0.128077	-2.564586	1.998379
H	0.473692	-0.922117	2.526110
H	-1.178887	-1.376328	2.044741
H	5.002822	0.614330	1.541774
H	4.459828	0.061339	3.145400
H	3.706647	1.498000	2.405622
H	2.842838	-0.046759	-2.720571
H	4.230814	1.020306	-2.394822
H	2.585216	1.554774	-1.961179
H	-0.274246	1.399360	0.579872

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
Cl1	C14	1.720259
P2	O3	1.623012
P2	O5	1.553317
P2	O7	1.476011
P2	O6	1.549766
O3	C15	1.367221
O4	H38	0.997789
O4	C11	1.300338
O5	C17	1.442858
O6	C18	1.439805
N8	C9	1.475644
N8	C11	1.291990
N8	C10	1.472703
C9	C12	1.519424
C9	H19	1.087472
C9	H20	1.087937
C10	H21	1.088197
C10	H22	1.090455
C10	C13	1.518340
C11	C14	1.480342
C12	H23	1.090235
C12	H24	1.089388
C12	H25	1.088772
C13	H26	1.089254
C13	H28	1.089497
C13	H27	1.088959
C14	C15	1.334268
C15	C16	1.487706
C16	H30	1.091226
C16	H29	1.091105
C16	H31	1.088449
C17	H33	1.084778
C17	H32	1.088126
C17	H34	1.088909
C18	H37	1.088326
C18	H36	1.085200
C18	H35	1.087556

Total SCF energy

	Value	Units
Total Energy	-1625.52373414241447	Eh
Nuclear Repulsion	1809.25563531688613	Eh
Electronic Energy	-3434.77937027824009	Eh
One Electron Energy	-5809.40372275601931	Eh
Two Electron Energy	2374.62435247777921	Eh
Potential Energy	-3246.08780521733297	Eh
Kinetic Energy	1620.56407107491827	Eh
Virial Ratio	2.00306045478610

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	-19.986022557	18.164682481	-1.821340076
y	1.582449603	-1.617569176	-0.035119573
z	9.125439495	-8.662175594	0.463263901
μ [Debye]			4.777719264

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1625.52373414	Eh
Dispersion correction	-0.02017938	Eh
Final Single Point Energy	-1625.5513954	Eh
Nuclear Repulsion	1809.25563532	Eh
Zero point vibrational energy	0.31475921	Eh


Total enthalpy	-1625.21346715	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.03534544	Eh
Rotational entropy	0.01605261	Eh
Translational entropy	0.02043047	Eh
Final entropy	0.07182852	Eh
Final Gibbs free energy	-1625.28529567	Eh

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