Propetamphos_CONF336_water

Title:	Propetamphos_CONF336_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394569
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_CONF336_water
S	-2.083512	-0.323572	2.386196
P	-2.286199	-0.154311	0.482511
O	-1.101602	-0.876742	-0.403447
O	3.035892	-0.196547	-0.056068
O	-3.514989	-0.934962	-0.187834
O	2.551365	1.836295	0.742446
N	-2.402864	1.369976	-0.079588
C	4.460946	0.055355	-0.027685
C	-2.506800	1.756933	-1.483407
C	0.240208	-0.668378	-0.383835
C	4.877302	0.838334	-1.256833
C	5.122626	-1.303658	0.041571
C	-1.644761	2.966875	-1.782071
C	0.778979	0.405211	0.219534
C	2.193778	0.752443	0.320367
C	0.936673	-1.766869	-1.117470
C	-3.690762	-2.341924	0.002348
H	4.700362	0.620503	0.875686
H	-3.548556	1.963000	-1.738139
H	-2.193204	0.919211	-2.105468
H	-2.598890	2.089459	0.602282
H	5.955888	0.996787	-1.237010
H	4.403399	1.818035	-1.304694
H	4.636423	0.291238	-2.169695
H	6.202888	-1.178089	0.108349
H	4.909387	-1.899723	-0.847159
H	4.799841	-1.862083	0.920595
H	-0.592338	2.760343	-1.586285
H	-1.747075	3.248874	-2.829737
H	-1.943512	3.824268	-1.177614
H	0.136857	1.142738	0.680001
H	1.402670	-2.463463	-0.418966
H	1.712811	-1.390716	-1.777879
H	0.221018	-2.326743	-1.715793
H	-2.978556	-2.910009	-0.595160
H	-3.582497	-2.616116	1.052480
H	-4.699518	-2.581035	-0.322853

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	1.921913
P2	O5	1.602717
P2	O3	1.646238
P2	N7	1.628808
O3	C10	1.358033
O4	C8	1.447425
O4	C15	1.323420
O5	C17	1.430597
O6	C15	1.216862
N7	C9	1.459879
N7	H21	1.010460
C8	C11	1.515656
C8	H18	1.092150
C8	C12	1.513120
C9	C13	1.515345
C9	H19	1.092066
C9	H20	1.089532
C10	C16	1.493307
C10	C14	1.344218
C11	H22	1.090343
C11	H23	1.089352
C11	H24	1.091171
C12	H25	1.089584
C12	H27	1.090281
C12	H26	1.091149
C13	H28	1.090221
C13	H29	1.089769
C13	H30	1.090753
C14	C15	1.460272
C14	H31	1.080878
C16	H34	1.087939
C16	H33	1.086288
C16	H32	1.091011
C17	H36	1.090724
C17	H37	1.086517
C17	H35	1.089483

Solvation input


CPCM Dielectric	-0.03341655Eh
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	-1488.52074953	Eh
Nuclear Repulsion	1614.87163728	Eh
Electronic Energy	-3103.39238681	Eh
One Electron Energy	-5255.11272477	Eh
Two Electron Energy	2151.72033796	Eh
Potential Energy	-2972.26470302	Eh
Kinetic Energy	1483.74395349	Eh
Virial Ratio	2.00321942
Dispersion correction	-0.017557596	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.06736	-17.27680	-0.20944
y	-0.07013	-1.02635	-1.09648
z	-15.78919	13.21770	-2.57149
μ [Debye]			7.12551

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.52074953	Eh
Final Single Point Energy	-1488.53830713
CPCM Dielectric	-0.03341655	Eh
Nuclear Repulsion	1614.87163728	Eh
Dispersion correction	-0.017557596	Eh

Report data

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