Propetamphos_CONF12_water

Title:	Propetamphos_CONF12_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394684
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_CONF12_water
S	-1.305159	2.534398	0.238471
P	-1.928154	0.724120	0.058832
O	-1.165277	-0.185358	-1.072692
O	3.134772	-0.066693	0.671136
O	-1.690724	-0.257724	1.304644
O	3.008975	-1.350772	-1.156255
N	-3.500939	0.591955	-0.365612
C	4.550391	-0.319196	0.825416
C	-4.164524	-0.661217	-0.721018
C	0.128340	-0.584127	-1.181761
C	4.772203	-1.635792	1.541796
C	5.105459	0.857487	1.597913
C	-4.258047	-0.890793	-2.216964
C	1.065793	-0.234403	-0.284791
C	2.473927	-0.628382	-0.339752
C	0.277126	-1.406101	-2.411045
C	-2.084647	0.136474	2.621838
H	5.014384	-0.351291	-0.162516
H	-5.164228	-0.644345	-0.285222
H	-3.639095	-1.485704	-0.239692
H	-3.910644	1.425640	-0.766104
H	5.842093	-1.804842	1.666261
H	4.369742	-2.482043	0.985604
H	4.318066	-1.625518	2.533809
H	4.661039	0.933132	2.591650
H	4.939772	1.797210	1.070365
H	6.181238	0.734314	1.722255
H	-4.775161	-0.065719	-2.709083
H	-3.274765	-0.997865	-2.674731
H	-4.823043	-1.801596	-2.419287
H	0.804459	0.398473	0.552149
H	-0.031735	-0.820415	-3.279243
H	-0.384857	-2.272821	-2.357854
H	1.290000	-1.751490	-2.567991
H	-3.169152	0.108212	2.729542
H	-1.637914	-0.576959	3.310075
H	-1.722388	1.137100	2.860072

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	1.922888
P2	O3	1.639963
P2	N7	1.634403
P2	O5	1.603882
O3	C10	1.358071
O4	C8	1.446215
O4	C15	1.331955
O5	C17	1.430233
O6	C15	1.214414
N7	H21	1.011574
N7	C9	1.461882
C8	H18	1.091938
C8	C12	1.513088
C8	C11	1.515198
C9	H19	1.090693
C9	H20	1.089738
C9	C13	1.516346
C10	C16	1.486243
C10	C14	1.343756
C11	H22	1.090291
C11	H24	1.091071
C11	H23	1.089709
C12	H26	1.090339
C12	H27	1.089923
C12	H25	1.091212
C13	H29	1.089889
C13	H30	1.090742
C13	H28	1.091025
C14	H31	1.081340
C14	C15	1.463243
C16	H32	1.091875
C16	H34	1.081591
C16	H33	1.091904
C17	H37	1.090523
C17	H35	1.090206
C17	H36	1.087303

Solvation input


CPCM Dielectric	-0.03020164Eh
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	-1488.52363180	Eh
Nuclear Repulsion	1600.33707003	Eh
Electronic Energy	-3088.86070182	Eh
One Electron Energy	-5226.47057492	Eh
Two Electron Energy	2137.60987309	Eh
Potential Energy	-2972.25888309	Eh
Kinetic Energy	1483.73525129	Eh
Virial Ratio	2.00322725
Dispersion correction	-0.016431527	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.28627	-8.20796	-1.92168
y	-10.74296	9.78155	-0.96140
z	2.58798	-1.90525	0.68274
μ [Debye]			5.73078

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.5236318	Eh
Final Single Point Energy	-1488.54006332
CPCM Dielectric	-0.03020164	Eh
Nuclear Repulsion	1600.33707003	Eh
Dispersion correction	-0.016431527	Eh

Report data

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