Propetamphos_CONF165_water

Title:	Propetamphos_CONF165_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394656
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_CONF165_water
S	-1.094888	1.800154	1.324960
P	-2.026508	0.515509	0.237432
O	-1.112692	-0.735644	-0.299822
O	3.332251	-0.629798	0.747246
O	-3.161937	-0.356145	0.961568
O	3.058653	-0.439082	-1.467347
N	-2.743003	1.138685	-1.091736
C	4.769841	-0.498444	0.657457
C	-3.524164	0.378016	-2.063221
C	0.140949	-0.596433	-0.846247
C	5.334434	-1.212202	1.866109
C	5.147366	0.968989	0.621693
C	-5.020642	0.463422	-1.833168
C	1.173086	-0.662673	0.002931
C	2.591059	-0.562732	-0.354589
C	0.124329	-0.433844	-2.320537
C	-2.858139	-1.154685	2.109113
H	5.117550	-0.995826	-0.250439
H	-3.195597	-0.660683	-2.043687
H	-3.277667	0.754301	-3.056805
H	-2.919914	2.133486	-1.067282
H	6.422623	-1.159405	1.842445
H	5.054819	-2.265984	1.876253
H	4.997995	-0.753478	2.797049
H	4.797214	1.485452	1.516706
H	4.741562	1.477063	-0.252825
H	6.232627	1.064888	0.583188
H	-5.305360	0.026316	-0.876452
H	-5.362164	1.499179	-1.850420
H	-5.551597	-0.073434	-2.619849
H	0.954453	-0.789876	1.055191
H	-0.351617	0.512516	-2.586778
H	-0.472117	-1.228964	-2.771340
H	1.116302	-0.453741	-2.754721
H	-2.289078	-2.042050	1.831532
H	-2.298472	-0.584372	2.851576
H	-3.806940	-1.462665	2.540802

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	1.923784
P2	N7	1.633524
P2	O5	1.604167
P2	O3	1.639843
O3	C10	1.374618
O4	C15	1.329625
O4	C8	1.446368
O5	C17	1.430671
O6	C15	1.213328
N7	H21	1.010705
N7	C9	1.460347
C8	C12	1.515640
C8	H18	1.092046
C8	C11	1.512962
C9	H20	1.090670
C9	C13	1.516465
C9	H19	1.089602
C10	C14	1.338207
C10	C16	1.483321
C11	H22	1.089726
C11	H24	1.090994
C11	H23	1.090295
C12	H27	1.090170
C12	H25	1.091049
C12	H26	1.089770
C13	H28	1.089693
C13	H29	1.090746
C13	H30	1.090410
C14	C15	1.465761
C14	H31	1.082235
C16	H32	1.092248
C16	H34	1.083015
C16	H33	1.091415
C17	H36	1.090750
C17	H37	1.086936
C17	H35	1.090091

Solvation input


CPCM Dielectric	-0.02991275Eh
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	-1488.52209488	Eh
Nuclear Repulsion	1594.07786455	Eh
Electronic Energy	-3082.59995943	Eh
One Electron Energy	-5213.92494018	Eh
Two Electron Energy	2131.32498075	Eh
Potential Energy	-2972.25969637	Eh
Kinetic Energy	1483.73760149	Eh
Virial Ratio	2.00322462
Dispersion correction	-0.016831354	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.38019	-7.62413	-1.24394
y	-4.58629	3.69918	-0.88712
z	-3.57298	3.07497	-0.49801
μ [Debye]			4.08461

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.52209488	Eh
Final Single Point Energy	-1488.53892623
CPCM Dielectric	-0.02991275	Eh
Nuclear Repulsion	1594.07786455	Eh
Dispersion correction	-0.016831354	Eh

Report data

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