Propetamphos_CONF314_water

Title:	Propetamphos_CONF314_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394580
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_CONF314_water
S	-1.244294	1.304184	1.342086
P	-1.974863	0.121075	0.010103
O	-0.926176	-0.372704	-1.145189
O	3.442286	0.274664	0.095193
O	-2.445495	-1.325625	0.520154
O	3.067979	-1.889069	-0.339503
N	-3.248529	0.717922	-0.827422
C	4.826796	0.040373	0.442476
C	-3.421627	2.120494	-1.190113
C	0.274073	-1.012642	-0.921906
C	4.928490	-0.448521	1.873449
C	5.539527	1.358695	0.232925
C	-4.884995	2.509732	-1.184873
C	1.309830	-0.263047	-0.525628
C	2.669267	-0.745791	-0.263873
C	0.210641	-2.457875	-1.250170
C	-3.311515	-1.444855	1.652630
H	5.241259	-0.706600	-0.238185
H	-2.983938	2.318747	-2.171463
H	-2.872188	2.724940	-0.469712
H	-3.721805	0.064661	-1.442514
H	5.977148	-0.597276	2.131796
H	4.415904	-1.397952	2.024405
H	4.513762	0.283579	2.567936
H	6.597793	1.240006	0.464707
H	5.140624	2.137914	0.884258
H	5.463210	1.696567	-0.800798
H	-4.992940	3.556084	-1.470795
H	-5.459577	1.912823	-1.894703
H	-5.325115	2.381484	-0.196037
H	1.145545	0.795690	-0.377261
H	1.174831	-2.945685	-1.183952
H	-0.174790	-2.584057	-2.263780
H	-0.484685	-2.966551	-0.580137
H	-4.320560	-1.113699	1.409476
H	-3.334637	-2.497469	1.920703
H	-2.937089	-0.868615	2.499047

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	1.925528
P2	N7	1.637040
P2	O5	1.604552
P2	O3	1.636540
O3	C10	1.378395
O4	C8	1.446501
O4	C15	1.329592
O5	C17	1.430632
O6	C15	1.213168
N7	C9	1.459012
N7	H21	1.014435
C8	C12	1.513232
C8	H18	1.092267
C8	C11	1.515600
C9	C13	1.514259
C9	H19	1.092668
C9	H20	1.089135
C10	C14	1.338552
C10	C16	1.483401
C11	H23	1.089473
C11	H22	1.090209
C11	H24	1.091000
C12	H27	1.090213
C12	H26	1.091119
C12	H25	1.089833
C13	H30	1.089931
C13	H28	1.090072
C13	H29	1.091010
C14	H31	1.081631
C14	C15	1.466160
C16	H33	1.091734
C16	H32	1.082592
C16	H34	1.091409
C17	H37	1.090261
C17	H35	1.089477
C17	H36	1.086459

Solvation input


CPCM Dielectric	-0.02958314Eh
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	-1488.52006280	Eh
Nuclear Repulsion	1581.56283693	Eh
Electronic Energy	-3070.08289973	Eh
One Electron Energy	-5189.20606859	Eh
Two Electron Energy	2119.12316885	Eh
Potential Energy	-2972.25771716	Eh
Kinetic Energy	1483.73765436	Eh
Virial Ratio	2.00322322
Dispersion correction	-0.015495013	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.41520	-6.18146	-1.76626
y	2.90685	-2.92275	-0.01590
z	0.37740	-1.20507	-0.82766
μ [Debye]			4.95811

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.5200628	Eh
Final Single Point Energy	-1488.53555781
CPCM Dielectric	-0.02958314	Eh
Nuclear Repulsion	1581.56283693	Eh
Dispersion correction	-0.015495013	Eh

Report data

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