Propetamphos_CONF62_water

Title:	Propetamphos_CONF62_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394498
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_CONF62_water
S	-1.456786	-0.233243	2.407855
P	-2.041864	-0.216704	0.575583
O	-1.233711	-1.228609	-0.438199
O	2.954093	0.697679	0.099357
O	-3.440397	-0.926396	0.246764
O	3.051847	-1.174891	-1.120699
N	-2.103297	1.273137	-0.094777
C	4.383855	0.897318	0.017210
C	-2.490919	1.555799	-1.474320
C	0.093474	-1.275889	-0.721484
C	5.085319	0.067237	1.073937
C	4.614525	2.381301	0.202264
C	-1.310806	1.832438	-2.385749
C	0.963336	-0.369744	-0.242100
C	2.405349	-0.363837	-0.489426
C	0.359068	-2.435509	-1.612899
C	-4.628914	-0.443121	0.879538
H	4.727742	0.601457	-0.976168
H	-3.165503	2.412789	-1.463882
H	-3.073264	0.716631	-1.854337
H	-1.578607	1.998520	0.375248
H	4.914844	-1.000941	0.941554
H	4.758065	0.348462	2.076246
H	6.160724	0.236852	1.013946
H	5.681119	2.593698	0.132230
H	4.270207	2.723456	1.179568
H	4.109949	2.964968	-0.568185
H	-0.661468	0.962073	-2.481029
H	-1.664820	2.098405	-3.382465
H	-0.712274	2.665036	-2.012791
H	0.611366	0.432198	0.392427
H	1.391596	-2.496125	-1.930402
H	-0.275394	-2.369177	-2.498606
H	0.097029	-3.362542	-1.098690
H	-4.529064	-0.448924	1.966300
H	-4.875695	0.565001	0.544002
H	-5.432151	-1.118592	0.595171

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	1.923489
P2	O3	1.644633
P2	O5	1.602398
P2	N7	1.634865
O3	C10	1.357905
O4	C8	1.445968
O4	C15	1.332142
O5	C17	1.430570
O6	C15	1.214197
N7	C9	1.460578
N7	H21	1.011140
C8	H18	1.092059
C8	C12	1.513162
C8	C11	1.515836
C9	H20	1.089836
C9	H19	1.090690
C9	C13	1.516542
C10	C16	1.486566
C10	C14	1.344458
C11	H23	1.091241
C11	H24	1.090350
C11	H22	1.089767
C12	H25	1.089789
C12	H26	1.091214
C12	H27	1.090347
C13	H30	1.091127
C13	H29	1.090645
C13	H28	1.090070
C14	C15	1.463081
C14	H31	1.081489
C16	H32	1.081941
C16	H34	1.092001
C16	H33	1.091521
C17	H35	1.091355
C17	H37	1.087343
C17	H36	1.090777

Solvation input


CPCM Dielectric	-0.03259355Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1488.52338191	Eh
Nuclear Repulsion	1614.57212028	Eh
Electronic Energy	-3103.09550218	Eh
One Electron Energy	-5254.57742404	Eh
Two Electron Energy	2151.48192186	Eh
Potential Energy	-2972.25455532	Eh
Kinetic Energy	1483.73117342	Eh
Virial Ratio	2.00322984
Dispersion correction	-0.017222862	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.54831	-12.82593	-1.27763
y	10.40332	-8.42318	1.98014
z	-9.60726	8.28985	-1.31742
μ [Debye]			6.86233

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.52338191	Eh
Final Single Point Energy	-1488.54060477
CPCM Dielectric	-0.03259355	Eh
Nuclear Repulsion	1614.57212028	Eh
Dispersion correction	-0.017222862	Eh

Report data

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