Propetamphos_CONF69_water

Title:	Propetamphos_CONF69_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394495
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_CONF69_water
S	-1.220874	2.132736	-0.342127
P	-1.860173	0.337896	-0.081325
O	-1.067937	-0.807016	-0.956422
O	3.186419	-0.077943	0.740948
O	-1.655317	-0.322198	1.363084
O	3.225650	-1.501968	-0.984357
N	-3.436429	0.090691	-0.440146
C	4.622305	-0.120889	0.894132
C	-4.176957	0.780091	-1.490375
C	0.260841	-1.090396	-1.035319
C	5.027279	-1.336869	1.703639
C	5.010401	1.176345	1.570598
C	-5.617811	1.003713	-1.080892
C	1.159606	-0.554672	-0.192220
C	2.603761	-0.790338	-0.222145
C	0.491912	-2.042707	-2.152909
C	-2.050409	0.376997	2.546674
H	5.083612	-0.163262	-0.094943
H	-4.133489	0.214347	-2.423874
H	-3.688796	1.735990	-1.675546
H	-3.813836	-0.813745	-0.178740
H	4.747534	-2.270259	1.216155
H	4.576830	-1.315063	2.697205
H	6.110398	-1.343769	1.828081
H	4.559738	1.263255	2.560529
H	4.714589	2.041797	0.977049
H	6.092585	1.213053	1.692405
H	-6.159552	1.508011	-1.880967
H	-6.126561	0.059440	-0.881176
H	-5.682565	1.621654	-0.185221
H	0.834800	0.130528	0.577906
H	0.191436	-1.581418	-3.095873
H	-0.130242	-2.928876	-2.016108
H	1.525005	-2.353821	-2.232792
H	-3.134163	0.368087	2.660361
H	-1.597121	-0.144040	3.386004
H	-1.696465	1.408360	2.535058

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	1.923063
P2	N7	1.635373
P2	O5	1.601252
P2	O3	1.644462
O3	C10	1.360948
O4	C8	1.444672
O4	C15	1.332121
O5	C17	1.430334
O6	C15	1.214138
N7	H21	1.014285
N7	C9	1.458299
C8	H18	1.092185
C8	C12	1.513618
C8	C11	1.515887
C9	H20	1.089189
C9	C13	1.514511
C9	H19	1.092418
C10	C14	1.343724
C10	C16	1.486371
C11	H24	1.090266
C11	H23	1.091125
C11	H22	1.089548
C12	H26	1.090327
C12	H27	1.089636
C12	H25	1.091153
C13	H28	1.089917
C13	H30	1.090078
C13	H29	1.091038
C14	H31	1.080783
C14	C15	1.463563
C16	H32	1.091904
C16	H34	1.081875
C16	H33	1.091369
C17	H35	1.089737
C17	H37	1.090468
C17	H36	1.086933

Solvation input


CPCM Dielectric	-0.03067953Eh
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	-1488.52191394	Eh
Nuclear Repulsion	1586.20918422	Eh
Electronic Energy	-3074.73109816	Eh
One Electron Energy	-5198.35491835	Eh
Two Electron Energy	2123.62382019	Eh
Potential Energy	-2972.26050808	Eh
Kinetic Energy	1483.73859414	Eh
Virial Ratio	2.00322383
Dispersion correction	-0.015453064	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.58175	-5.58486	-2.00311
y	-1.93651	1.24014	-0.69637
z	5.53043	-4.52915	1.00128
μ [Debye]			5.96101

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.52191394	Eh
Final Single Point Energy	-1488.537367
CPCM Dielectric	-0.03067953	Eh
Nuclear Repulsion	1586.20918422	Eh
Dispersion correction	-0.015453064	Eh

Report data

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