Propetamphos_CONF104_water

Title:	Propetamphos_CONF104_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394691
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_CONF104_water
S	-1.765183	0.205707	2.191489
P	-2.156128	-0.406909	0.408410
O	-1.221452	-1.650925	-0.124680
O	2.776333	0.672777	0.093428
O	-3.498547	-1.263348	0.226345
O	2.971676	-1.172361	-1.157759
N	-2.175119	0.747672	-0.747551
C	4.159307	1.037872	-0.112735
C	-1.663454	2.109415	-0.656185
C	0.094827	-1.615772	-0.463284
C	5.044939	0.281828	0.856671
C	4.231844	2.536248	0.084847
C	-0.533801	2.378740	-1.629311
C	0.893328	-0.600808	-0.093131
C	2.300315	-0.442984	-0.457061
C	0.439616	-2.829059	-1.248348
C	-4.743185	-0.693191	0.640654
H	4.441191	0.796688	-1.139796
H	-1.335600	2.280824	0.367909
H	-2.485170	2.803974	-0.840894
H	-2.430757	0.445812	-1.681356
H	6.083803	0.575150	0.704726
H	4.984916	-0.796836	0.714930
H	4.781268	0.510459	1.890308
H	3.583839	3.063946	-0.615125
H	5.252565	2.875775	-0.088530
H	3.953211	2.821890	1.100252
H	-0.224188	3.421638	-1.555952
H	0.334863	1.754061	-1.423153
H	-0.846158	2.199160	-2.659121
H	0.497766	0.192117	0.527526
H	-0.072459	-2.804834	-2.212621
H	0.089232	-3.717813	-0.721234
H	1.502850	-2.926170	-1.424253
H	-4.729389	-0.445523	1.702403
H	-4.982801	0.201354	0.065894
H	-5.505944	-1.445180	0.459958

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	1.925489
P2	O5	1.602724
P2	O3	1.644804
P2	N7	1.633911
O3	C10	1.359588
O4	C8	1.445135
O4	C15	1.332124
O5	C17	1.430334
O6	C15	1.213958
N7	C9	1.457564
N7	H21	1.014131
C8	H18	1.092009
C8	C12	1.513087
C8	C11	1.515155
C9	H20	1.091672
C9	H19	1.088870
C9	C13	1.515132
C10	C14	1.343417
C10	C16	1.485688
C11	H22	1.090121
C11	H23	1.089591
C11	H24	1.090963
C12	H26	1.089591
C12	H27	1.090997
C12	H25	1.090108
C13	H28	1.090357
C13	H30	1.091020
C13	H29	1.089634
C14	H31	1.081857
C14	C15	1.461836
C16	H34	1.082053
C16	H32	1.092076
C16	H33	1.091101
C17	H35	1.090340
C17	H37	1.086250
C17	H36	1.089943

Solvation input


CPCM Dielectric	-0.03224244Eh
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	-1488.52098681	Eh
Nuclear Repulsion	1623.76605819	Eh
Electronic Energy	-3112.28704499	Eh
One Electron Energy	-5273.02413612	Eh
Two Electron Energy	2160.73709113	Eh
Potential Energy	-2972.27486836	Eh
Kinetic Energy	1483.75388155	Eh
Virial Ratio	2.00321287
Dispersion correction	-0.017315536	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.17873	-15.34684	-1.16811
y	12.16960	-10.79576	1.37383
z	-7.69197	6.04699	-1.64498
μ [Debye]			6.20421

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.52098681	Eh
Final Single Point Energy	-1488.53830234
CPCM Dielectric	-0.03224244	Eh
Nuclear Repulsion	1623.76605819	Eh
Dispersion correction	-0.017315536	Eh

Report data

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