Propetamphos_CONF424_water

Title:	Propetamphos_CONF424_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394539
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_CONF424_water
S	-1.784572	-0.807061	-2.308810
P	-2.022402	-0.083409	-0.539554
O	-1.181899	-0.829583	0.643285
O	3.205391	0.549760	0.580808
O	-1.466357	1.408494	-0.326590
O	3.072746	-1.674075	0.365673
N	-3.571936	-0.115632	0.002480
C	4.651155	0.538470	0.535009
C	-3.990500	0.041812	1.399377
C	0.125455	-1.247252	0.508806
C	5.100582	1.806083	1.228327
C	5.129776	0.465973	-0.901632
C	-3.501601	1.314926	2.059291
C	1.094642	-0.326236	0.570141
C	2.534765	-0.594165	0.490117
C	0.213577	-2.718212	0.353688
C	-1.897246	2.456266	-1.198677
H	5.015010	-0.326729	1.093601
H	-3.690204	-0.823840	1.995444
H	-5.079336	0.045882	1.383115
H	-4.152530	-0.756741	-0.520483
H	6.189240	1.834871	1.259240
H	4.739084	1.851490	2.255876
H	4.757487	2.696084	0.698743
H	6.219542	0.490142	-0.921745
H	4.766200	1.317208	-1.479262
H	4.813242	-0.450573	-1.398228
H	-3.765597	2.196583	1.474802
H	-3.976868	1.408502	3.035642
H	-2.425498	1.316934	2.226468
H	0.817451	0.710187	0.707562
H	-0.263527	-3.008840	-0.585549
H	-0.341376	-3.206372	1.156914
H	1.232102	-3.084819	0.357505
H	-2.967826	2.637125	-1.102269
H	-1.356627	3.351528	-0.903689
H	-1.663344	2.223199	-2.237759

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	1.926266
P2	O3	1.631664
P2	N7	1.641918
P2	O5	1.606336
O3	C10	1.379024
O4	C8	1.446533
O4	C15	1.329108
O5	C17	1.429695
O6	C15	1.212895
N7	H21	1.010743
N7	C9	1.466733
C8	C11	1.513115
C8	H18	1.092238
C8	C12	1.516005
C9	C13	1.515034
C9	H19	1.093081
C9	H20	1.088965
C10	C14	1.338415
C10	C16	1.481739
C11	H22	1.089477
C11	H23	1.090229
C11	H24	1.090997
C12	H25	1.090220
C12	H27	1.089430
C12	H26	1.091075
C13	H28	1.090248
C13	H30	1.089013
C13	H29	1.089907
C14	C15	1.467019
C14	H31	1.081615
C16	H32	1.092822
C16	H34	1.082501
C16	H33	1.091533
C17	H37	1.090285
C17	H35	1.090021
C17	H36	1.086637

Solvation input


CPCM Dielectric	-0.02871524Eh
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	-1488.52019743	Eh
Nuclear Repulsion	1605.61848161	Eh
Electronic Energy	-3094.13867904	Eh
One Electron Energy	-5237.10917148	Eh
Two Electron Energy	2142.97049244	Eh
Potential Energy	-2972.25940465	Eh
Kinetic Energy	1483.73920722	Eh
Virial Ratio	2.00322226
Dispersion correction	-0.016755384	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.52650	-10.87500	-1.34851
y	10.33945	-8.79872	1.54073
z	8.62331	-7.25950	1.36381
μ [Debye]			6.25318

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.52019743	Eh
Final Single Point Energy	-1488.53695281
CPCM Dielectric	-0.02871524	Eh
Nuclear Repulsion	1605.61848161	Eh
Dispersion correction	-0.016755384	Eh

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