Propetamphos_CONF37_water

Title:	Propetamphos_CONF37_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394557
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_CONF37_water
S	-1.942070	0.131945	2.107363
P	-2.274108	-0.161519	0.235233
O	-1.366502	-1.362393	-0.441063
O	2.740278	0.672492	0.236274
O	-3.703141	-0.780583	-0.138788
O	2.981366	-1.391873	-0.592517
N	-2.130038	1.128030	-0.749423
C	4.167457	0.906311	0.243027
C	-1.846128	2.502979	-0.363136
C	-0.015590	-1.460790	-0.540335
C	4.415331	1.964766	1.295940
C	4.630651	1.342658	-1.132438
C	-0.574064	3.031166	-0.992346
C	0.804819	-0.485882	-0.111879
C	2.264906	-0.493395	-0.200663
C	0.340751	-2.757270	-1.173260
C	-4.146083	-2.012527	0.439315
H	4.676767	-0.015496	0.532235
H	-1.776316	2.542125	0.722557
H	-2.691431	3.132137	-0.645523
H	-2.224296	0.963680	-1.744916
H	4.078887	1.637977	2.280072
H	3.913781	2.902031	1.049394
H	5.484473	2.166239	1.361942
H	5.702174	1.542947	-1.107424
H	4.126687	2.258813	-1.444065
H	4.458172	0.577881	-1.889150
H	-0.437440	4.079047	-0.724269
H	0.303398	2.480167	-0.654608
H	-0.614718	2.972093	-2.080928
H	0.391009	0.401284	0.345513
H	-0.006028	-3.578906	-0.543092
H	1.405666	-2.868817	-1.328960
H	-0.167245	-2.854000	-2.134256
H	-5.207076	-2.098852	0.221642
H	-3.622058	-2.862170	0.002504
H	-4.004027	-2.016432	1.520804

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	1.923861
P2	O5	1.601645
P2	O3	1.650219
P2	N7	1.628877
O3	C10	1.358124
O4	C8	1.446222
O4	C15	1.332736
O5	C17	1.431114
O6	C15	1.214136
N7	H21	1.013362
N7	C9	1.456127
C8	C12	1.515537
C8	C11	1.513405
C8	H18	1.092138
C9	H19	1.088639
C9	H20	1.090926
C9	C13	1.514277
C10	C16	1.486080
C10	C14	1.344281
C11	H23	1.091239
C11	H24	1.089960
C11	H22	1.090184
C12	H25	1.090368
C12	H26	1.091069
C12	H27	1.089608
C13	H28	1.090223
C13	H30	1.090941
C13	H29	1.089774
C14	C15	1.462803
C14	H31	1.080514
C16	H32	1.091995
C16	H33	1.082002
C16	H34	1.091297
C17	H36	1.089633
C17	H37	1.090786
C17	H35	1.086526

Solvation input


CPCM Dielectric	-0.03012933Eh
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	-1488.52153931	Eh
Nuclear Repulsion	1619.11880241	Eh
Electronic Energy	-3107.64034172	Eh
One Electron Energy	-5263.77472761	Eh
Two Electron Energy	2156.13438589	Eh
Potential Energy	-2972.26263831	Eh
Kinetic Energy	1483.74109900	Eh
Virial Ratio	2.00322188
Dispersion correction	-0.016942804	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.14344	-16.79163	-0.64819
y	10.05274	-9.33264	0.72010
z	-6.96508	5.40316	-1.56191
μ [Debye]			4.67185

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.52153931	Eh
Final Single Point Energy	-1488.53848211
CPCM Dielectric	-0.03012933	Eh
Nuclear Repulsion	1619.11880241	Eh
Dispersion correction	-0.016942804	Eh

Report data

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