Propetamphos_CONF235_water

Title:	Propetamphos_CONF235_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394621
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_CONF235_water
S	-1.851607	-0.024151	2.356327
P	-2.136412	0.060194	0.457562
O	-1.015825	-0.727757	-0.455619
O	3.157852	-0.387344	0.006677
O	-3.416233	-0.723495	-0.104211
O	2.824971	1.732685	0.639991
N	-2.231975	1.562370	-0.173244
C	4.596961	-0.256270	0.090253
C	-2.480996	1.879139	-1.577518
C	0.339077	-0.623220	-0.430292
C	5.140186	0.398365	-1.163746
C	5.134666	-1.657175	0.283885
C	-3.930653	2.212127	-1.869625
C	0.952612	0.423762	0.146955
C	2.388645	0.655418	0.279811
C	0.958562	-1.788949	-1.126578
C	-3.623050	-2.107933	0.193102
H	4.844184	0.348799	0.965014
H	-2.151503	1.040863	-2.191051
H	-1.841663	2.721158	-1.845729
H	-2.427828	2.301623	0.487445
H	6.226184	0.465422	-1.093178
H	4.758222	1.408775	-1.304845
H	4.899267	-0.190840	-2.049905
H	4.900248	-2.298062	-0.567438
H	4.736381	-2.118695	1.187736
H	6.219091	-1.617503	0.383178
H	-4.043440	2.509403	-2.912879
H	-4.582681	1.357790	-1.689601
H	-4.275221	3.041204	-1.249908
H	0.362971	1.228475	0.563183
H	1.790498	-1.493189	-1.758694
H	0.217959	-2.288541	-1.747802
H	1.329972	-2.517313	-0.404106
H	-2.964517	-2.737931	-0.404047
H	-3.459118	-2.312832	1.251640
H	-4.656143	-2.334112	-0.056188

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	1.921858
P2	O3	1.646354
P2	O5	1.602404
P2	N7	1.632048
O3	C10	1.359165
O4	C8	1.447481
O4	C15	1.324249
O5	C17	1.431027
O6	C15	1.216805
N7	C9	1.460938
N7	H21	1.010625
C8	C12	1.512995
C8	C11	1.515307
C8	H18	1.091986
C9	H19	1.089814
C9	C13	1.515821
C9	H20	1.090724
C10	C16	1.492481
C10	C14	1.343805
C11	H24	1.091092
C11	H22	1.090352
C11	H23	1.089373
C12	H27	1.089684
C12	H26	1.090219
C12	H25	1.091072
C13	H28	1.090630
C13	H29	1.089698
C13	H30	1.090938
C14	C15	1.460653
C14	H31	1.080965
C16	H32	1.085892
C16	H34	1.091066
C16	H33	1.088120
C17	H37	1.086547
C17	H36	1.090578
C17	H35	1.089564

Solvation input


CPCM Dielectric	-0.03342042Eh
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	-1488.52066410	Eh
Nuclear Repulsion	1605.52694723	Eh
Electronic Energy	-3094.04761133	Eh
One Electron Energy	-5236.51743454	Eh
Two Electron Energy	2142.46982320	Eh
Potential Energy	-2972.25980505	Eh
Kinetic Energy	1483.73914095	Eh
Virial Ratio	2.00322262
Dispersion correction	-0.017119136	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.76757	-12.27900	-0.51143
y	-3.78582	2.51601	-1.26981
z	-14.78416	12.38013	-2.40403
μ [Debye]			7.03181

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.5206641	Eh
Final Single Point Energy	-1488.53778324
CPCM Dielectric	-0.03342042	Eh
Nuclear Repulsion	1605.52694723	Eh
Dispersion correction	-0.017119136	Eh

Report data

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