Propetamphos_CONF561_water

Title:	Propetamphos_CONF561_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394511
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_CONF561_water
S	-3.874578	-1.508647	-0.416506
P	-2.186392	-0.611830	-0.201498
O	-1.011362	-1.728640	0.021458
O	3.035488	0.355493	-0.681326
O	-1.582573	0.122769	-1.493976
O	3.046595	-0.751934	1.265012
N	-2.165891	0.510864	0.988669
C	4.383449	0.845091	-0.492536
C	-1.137084	1.513948	1.254862
C	0.244307	-1.496846	0.540013
C	4.378181	2.047743	0.430422
C	4.903210	1.184867	-1.872342
C	-1.762954	2.841693	1.629797
C	1.111373	-0.755655	-0.161532
C	2.476021	-0.412604	0.249394
C	0.425666	-2.194046	1.836117
C	-2.320634	1.174078	-2.122680
H	4.992907	0.046478	-0.063620
H	-0.521570	1.633707	0.365101
H	-0.472992	1.172838	2.052333
H	-2.829242	0.360961	1.737229
H	3.757221	2.848795	0.026351
H	5.393845	2.431026	0.530728
H	4.020423	1.803042	1.429827
H	4.889274	0.317289	-2.532607
H	5.935578	1.525202	-1.796020
H	4.321215	1.983759	-2.334531
H	-2.386414	3.225522	0.822005
H	-2.380681	2.751164	2.524462
H	-0.984955	3.576371	1.836537
H	0.800992	-0.354521	-1.116012
H	1.450362	-2.179999	2.185313
H	0.101842	-3.231784	1.740867
H	-0.209762	-1.732162	2.595964
H	-3.315411	0.833029	-2.412270
H	-2.412397	2.042844	-1.470143
H	-1.767265	1.455897	-3.014648

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	1.923663
P2	O3	1.636359
P2	O5	1.604597
P2	N7	1.636264
O3	C10	1.378163
O4	C8	1.446495
O4	C15	1.330119
O5	C17	1.430124
O6	C15	1.213334
N7	H21	1.011359
N7	C9	1.461328
C8	C12	1.513097
C8	C11	1.515998
C8	H18	1.092333
C9	C13	1.514991
C9	H19	1.088519
C9	H20	1.092398
C10	C16	1.482857
C10	C14	1.339154
C11	H22	1.091123
C11	H23	1.090202
C11	H24	1.089348
C12	H26	1.089696
C12	H27	1.091130
C12	H25	1.090337
C13	H30	1.089851
C13	H29	1.090966
C13	H28	1.090209
C14	C15	1.465881
C14	H31	1.080869
C16	H33	1.091254
C16	H32	1.082653
C16	H34	1.092920
C17	H37	1.086851
C17	H36	1.090403
C17	H35	1.090760

Solvation input


CPCM Dielectric	-0.03366909Eh
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	-1488.51986168	Eh
Nuclear Repulsion	1615.94363812	Eh
Electronic Energy	-3104.46349979	Eh
One Electron Energy	-5256.67231520	Eh
Two Electron Energy	2152.20881541	Eh
Potential Energy	-2972.24780779	Eh
Kinetic Energy	1483.72794611	Eh
Virial Ratio	2.00322965
Dispersion correction	-0.017701659	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.05793	-17.95133	1.10660
y	20.72750	-17.95261	2.77489
z	3.18336	-2.85205	0.33131
μ [Debye]			7.63993

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.51986168	Eh
Final Single Point Energy	-1488.53756334
CPCM Dielectric	-0.03366909	Eh
Nuclear Repulsion	1615.94363812	Eh
Dispersion correction	-0.017701659	Eh

Report data

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