Propetamphos_CONF42_water

Title:	Propetamphos_CONF42_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394540
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_CONF42_water
S	-1.637932	-0.200703	2.436724
P	-2.146082	-0.046511	0.588379
O	-1.380999	-1.079557	-0.441269
O	2.898800	0.524477	0.308502
O	-3.637624	-0.493565	0.217368
O	2.909802	-1.178178	-1.143921
N	-1.969932	1.434254	-0.062403
C	4.334243	0.675959	0.246932
C	-2.197621	1.797863	-1.456922
C	-0.056347	-1.191732	-0.720237
C	4.743010	1.327515	1.550512
C	4.719451	1.506935	-0.960595
C	-1.059832	2.640864	-1.995763
C	0.859122	-0.371855	-0.176254
C	2.301308	-0.420112	-0.416329
C	0.152361	-2.316284	-1.669098
C	-4.145035	-1.781061	0.580423
H	4.793562	-0.312605	0.179534
H	-3.143625	2.335546	-1.549078
H	-2.298911	0.889166	-2.049416
H	-1.817354	2.195815	0.583539
H	4.458099	0.718959	2.409152
H	4.297125	2.317070	1.662583
H	5.826068	1.445355	1.573829
H	5.801930	1.635011	-0.982043
H	4.266115	2.498392	-0.915678
H	4.427018	1.033967	-1.897639
H	-0.118633	2.091145	-1.978348
H	-1.264551	2.934331	-3.025392
H	-0.933301	3.552493	-1.410090
H	0.545844	0.397084	0.515617
H	1.184437	-2.419406	-1.976952
H	-0.465239	-2.169739	-2.556802
H	-0.168918	-3.251022	-1.204874
H	-3.924649	-2.013545	1.622990
H	-5.223005	-1.745185	0.446774
H	-3.731793	-2.560498	-0.059444

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	1.923115
P2	N7	1.627025
P2	O5	1.600689
P2	O3	1.647031
O3	C10	1.358348
O4	C8	1.444726
O4	C15	1.332151
O5	C17	1.430706
O6	C15	1.214215
N7	C9	1.459019
N7	H21	1.010196
C8	C11	1.513584
C8	C12	1.515595
C8	H18	1.092142
C9	H19	1.092025
C9	H20	1.089513
C9	C13	1.515112
C10	C16	1.486107
C10	C14	1.343949
C11	H22	1.090311
C11	H24	1.089699
C11	H23	1.091143
C12	H25	1.090240
C12	H26	1.091109
C12	H27	1.089618
C13	H28	1.090115
C13	H29	1.090031
C13	H30	1.090913
C14	C15	1.462828
C14	H31	1.080785
C16	H32	1.081938
C16	H33	1.091294
C16	H34	1.091998
C17	H35	1.090672
C17	H36	1.086816
C17	H37	1.089826

Solvation input


CPCM Dielectric	-0.02986468Eh
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	-1488.52341733	Eh
Nuclear Repulsion	1614.77774999	Eh
Electronic Energy	-3103.30116732	Eh
One Electron Energy	-5255.06338259	Eh
Two Electron Energy	2151.76221527	Eh
Potential Energy	-2972.26858205	Eh
Kinetic Energy	1483.74516472	Eh
Virial Ratio	2.00322040
Dispersion correction	-0.016892072	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.04720	-14.92113	-0.87394
y	8.45075	-7.43804	1.01271
z	-11.04940	9.75369	-1.29571
μ [Debye]			4.73362

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.52341733	Eh
Final Single Point Energy	-1488.5403094
CPCM Dielectric	-0.02986468	Eh
Nuclear Repulsion	1614.77774999	Eh
Dispersion correction	-0.016892072	Eh

Report data

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