Propetamphos_CONF355_water

Title:	Propetamphos_CONF355_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394561
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_CONF355_water
S	-1.929063	-0.895572	2.270189
P	-2.156435	-0.427611	0.419591
O	-0.957134	-0.927817	-0.588866
O	3.146372	-0.115279	-0.148730
O	-3.259490	-1.238265	-0.413072
O	2.591657	1.545654	1.243101
N	-2.447134	1.161697	0.163603
C	4.557206	0.200063	-0.075076
C	-2.593882	1.786414	-1.148454
C	0.372031	-0.657773	-0.524338
C	4.890406	1.317548	-1.043446
C	5.290912	-1.082544	-0.399540
C	-1.353431	2.534235	-1.597916
C	0.873945	0.241712	0.341167
C	2.272148	0.623069	0.516312
C	1.108857	-1.478309	-1.531839
C	-4.622110	-1.197750	0.019950
H	4.798944	0.505314	0.944955
H	-3.444017	2.468280	-1.102296
H	-2.859227	1.019467	-1.875468
H	-2.204014	1.786279	0.920847
H	4.648596	1.033290	-2.068782
H	5.958953	1.529565	-0.999085
H	4.362654	2.240943	-0.806365
H	5.071017	-1.425943	-1.411654
H	5.036120	-1.878177	0.300874
H	6.365133	-0.912724	-0.330869
H	-1.549000	3.047022	-2.540200
H	-1.061388	3.287704	-0.865058
H	-0.508857	1.862885	-1.750226
H	0.213169	0.789879	0.998321
H	1.781138	-0.871411	-2.133310
H	0.405348	-1.970714	-2.199423
H	1.705379	-2.250534	-1.045432
H	-5.164616	-1.917358	-0.587113
H	-4.713099	-1.478972	1.070003
H	-5.054552	-0.207926	-0.127423

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	1.922342
P2	O5	1.602254
P2	O3	1.644845
P2	N7	1.635829
O3	C10	1.357854
O4	C8	1.447521
O4	C15	1.323520
O5	C17	1.430344
O6	C15	1.217157
N7	H21	1.011251
N7	C9	1.460582
C8	C11	1.515762
C8	H18	1.091824
C8	C12	1.512839
C9	H20	1.089571
C9	H19	1.090780
C9	C13	1.516566
C10	C16	1.493737
C10	C14	1.345396
C11	H23	1.090281
C11	H24	1.089673
C11	H22	1.091141
C12	H27	1.089727
C12	H26	1.090198
C12	H25	1.091170
C13	H30	1.089594
C13	H28	1.090457
C13	H29	1.090910
C14	C15	1.459822
C14	H31	1.081186
C16	H34	1.090303
C16	H32	1.087223
C16	H33	1.087684
C17	H36	1.090860
C17	H37	1.090173
C17	H35	1.086588

Solvation input


CPCM Dielectric	-0.03571389Eh
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	-1488.52067355	Eh
Nuclear Repulsion	1619.53047051	Eh
Electronic Energy	-3108.05114406	Eh
One Electron Energy	-5264.32405431	Eh
Two Electron Energy	2156.27291025	Eh
Potential Energy	-2972.26413141	Eh
Kinetic Energy	1483.74345786	Eh
Virial Ratio	2.00321970
Dispersion correction	-0.018046810	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.60900	-15.30396	-0.69496
y	6.85762	-6.40934	0.44829
z	-15.61826	12.96678	-2.65148
μ [Debye]			7.05974

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.52067355	Eh
Final Single Point Energy	-1488.53872036
CPCM Dielectric	-0.03571389	Eh
Nuclear Repulsion	1619.53047051	Eh
Dispersion correction	-0.018046810	Eh

Report data

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