Propetamphos_CONF600_water

Title:	Propetamphos_CONF600_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394500
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_CONF600_water
S	-3.747134	0.016599	1.368295
P	-2.154042	-0.184870	0.314734
O	-0.853592	0.251481	1.211370
O	3.102423	-0.315045	-0.116972
O	-1.660928	-1.663309	-0.064262
O	2.822452	1.544485	-1.331100
N	-2.190982	0.607186	-1.126120
C	4.479065	-0.472764	-0.536443
C	-2.862032	1.891009	-1.307693
C	0.439650	-0.048138	0.835486
C	4.804943	-1.937794	-0.344867
C	5.380400	0.430230	0.282439
C	-2.128172	3.073399	-0.703507
C	1.030888	0.785891	-0.030649
C	2.396221	0.714314	-0.552817
C	0.992669	-1.257451	1.512907
C	-2.499376	-2.529476	-0.834100
H	4.556385	-0.219084	-1.595812
H	-3.862372	1.810711	-0.883113
H	-2.990202	2.034148	-2.380164
H	-1.390930	0.461915	-1.731302
H	5.829254	-2.126200	-0.664901
H	4.148982	-2.575883	-0.937605
H	4.722279	-2.231803	0.702821
H	5.310966	0.193590	1.345263
H	5.144959	1.485275	0.146507
H	6.415643	0.283013	-0.026053
H	-2.673161	3.996379	-0.903597
H	-2.032822	2.973409	0.378816
H	-1.128153	3.179259	-1.125469
H	0.469307	1.636747	-0.395174
H	1.898896	-1.021613	2.068282
H	1.244914	-2.035183	0.792281
H	0.266611	-1.665391	2.211656
H	-2.594248	-2.177709	-1.861240
H	-2.025386	-3.507175	-0.833463
H	-3.491206	-2.615091	-0.387950

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	1.920553
P2	O5	1.603927
P2	O3	1.638758
P2	N7	1.644621
O3	C10	1.379687
O4	C8	1.447748
O4	C15	1.322219
O5	C17	1.430346
O6	C15	1.215147
N7	H21	1.013623
N7	C9	1.459958
C8	H18	1.092060
C8	C11	1.513014
C8	C12	1.516038
C9	H20	1.089546
C9	C13	1.517115
C9	H19	1.089677
C10	C14	1.339909
C10	C16	1.492370
C11	H22	1.089556
C11	H23	1.090312
C11	H24	1.091295
C12	H27	1.090215
C12	H25	1.091061
C12	H26	1.089509
C13	H28	1.090386
C13	H29	1.091106
C13	H30	1.090549
C14	C15	1.463529
C14	H31	1.082685
C16	H32	1.088719
C16	H33	1.089861
C16	H34	1.087118
C17	H36	1.086537
C17	H35	1.089843
C17	H37	1.090920

Solvation input


CPCM Dielectric	-0.03424434Eh
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	-1488.51756955	Eh
Nuclear Repulsion	1618.75520230	Eh
Electronic Energy	-3107.27277184	Eh
One Electron Energy	-5262.33078154	Eh
Two Electron Energy	2155.05800970	Eh
Potential Energy	-2972.25995777	Eh
Kinetic Energy	1483.74238823	Eh
Virial Ratio	2.00321834
Dispersion correction	-0.018005140	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.81965	-17.53396	1.28569
y	-2.20951	0.69338	-1.51613
z	-6.46411	5.04149	-1.42263
μ [Debye]			6.21339

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.51756955	Eh
Final Single Point Energy	-1488.53557469
CPCM Dielectric	-0.03424434	Eh
Nuclear Repulsion	1618.7552023	Eh
Dispersion correction	-0.018005140	Eh

Report data

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