Propetamphos_CONF1_octanol

Title:	Propetamphos_CONF1_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394907
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C10H20NO4PS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

37
Propetamphos_CONF1_octanol
S	-1.599933	0.461028	1.905307
P	-2.023146	-0.041792	0.098458
O	-1.196044	-1.333000	-0.488581
O	3.024748	0.533556	-0.107152
O	-3.500482	-0.611187	-0.143034
O	3.133636	-1.673185	-0.458236
N	-1.799342	1.111008	-1.045448
C	4.458237	0.656548	-0.004475
C	-1.996670	2.535183	-0.801749
C	0.148796	-1.537170	-0.515974
C	4.909556	0.304877	1.399901
C	4.783833	2.088165	-0.372611
C	-3.453484	2.955827	-0.741765
C	1.021278	-0.532517	-0.336641
C	2.479766	-0.663160	-0.315732
C	0.429885	-2.973925	-0.771360
C	-4.058272	-1.638536	0.678881
H	4.927700	-0.017983	-0.724574
H	-1.479792	3.066805	-1.600804
H	-1.486556	2.795693	0.125513
H	-1.954710	0.818025	-2.003295
H	4.438242	0.955933	2.138428
H	5.989334	0.434564	1.481435
H	4.683932	-0.729721	1.658259
H	5.861991	2.241797	-0.327713
H	4.316938	2.795536	0.315278
H	4.457912	2.325269	-1.386133
H	-3.983459	2.683492	-1.655765
H	-3.967488	2.490354	0.100561
H	-3.531600	4.037144	-0.620904
H	0.655880	0.472608	-0.179210
H	-0.099437	-3.301112	-1.668489
H	0.056797	-3.577138	0.059448
H	1.486018	-3.175503	-0.898209
H	-3.654283	-2.615385	0.410334
H	-3.871571	-1.448883	1.736748
H	-5.131603	-1.636441	0.503166

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	P2	1.922665
P2	O3	1.641929
P2	O5	1.601578
P2	N7	1.639377
O3	C10	1.360526
O4	C8	1.442415
O4	C15	1.331405
O5	C17	1.429028
O6	C15	1.211612
N7	H21	1.013632
N7	C9	1.458287
C8	C12	1.513626
C8	C11	1.516454
C8	H18	1.092671
C9	C13	1.517513
C9	H19	1.090080
C9	H20	1.089907
C10	C16	1.486102
C10	C14	1.342651
C11	H23	1.090590
C11	H24	1.089976
C11	H22	1.091528
C12	H25	1.089974
C12	H27	1.090720
C12	H26	1.091584
C13	H30	1.090851
C13	H29	1.091045
C13	H28	1.091071
C14	C15	1.464477
C14	H31	1.081007
C16	H33	1.092384
C16	H34	1.082655
C16	H32	1.091821
C17	H35	1.090669
C17	H36	1.090829
C17	H37	1.087621

Solvation input


CPCM Dielectric	-0.02487493Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1488.53100197	Eh
Nuclear Repulsion	1604.62571410	Eh
Electronic Energy	-3093.15671607	Eh
One Electron Energy	-5234.96306542	Eh
Two Electron Energy	2141.80634935	Eh
Potential Energy	-2972.27975163	Eh
Kinetic Energy	1483.74874967	Eh
Virial Ratio	2.00322309
Dispersion correction	-0.016184711	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.30842	-10.30457	-0.99616
y	7.89186	-7.34981	0.54205
z	-2.95216	1.53607	-1.41609
μ [Debye]			4.61143

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.53100197	Eh
Final Single Point Energy	-1488.54718668
CPCM Dielectric	-0.02487493	Eh
Nuclear Repulsion	1604.6257141	Eh
Dispersion correction	-0.016184711	Eh

Report data

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