Propetamphos_CONF418_gas

Title:	Propetamphos_CONF418_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394963
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_CONF418_gas
S	-2.681911	-2.086588	-0.861231
P	-2.201408	-0.356622	-0.188742
O	-1.085430	-0.266656	0.985945
O	3.300652	0.737469	0.095072
O	-1.510994	0.638962	-1.244957
O	3.086757	-1.410500	0.690743
N	-3.478021	0.455363	0.475237
C	4.723568	0.606873	-0.045404
C	-3.388551	1.605196	1.371688
C	0.185088	-0.796570	0.917084
C	5.300251	1.994880	0.151723
C	5.065295	0.025819	-1.406014
C	-2.707235	2.811540	0.751557
C	1.166724	0.020038	0.522996
C	2.593196	-0.335859	0.458897
C	0.254492	-2.206256	1.379896
C	-2.067250	0.782572	-2.543279
H	5.099133	-0.058596	0.736033
H	-2.891213	1.339783	2.309368
H	-4.415252	1.871409	1.625661
H	-4.266158	-0.151026	0.637875
H	4.940834	2.687741	-0.610194
H	6.387331	1.957251	0.083147
H	5.041268	2.397724	1.130614
H	4.660536	-0.977369	-1.528466
H	6.147855	-0.039246	-1.520340
H	4.681631	0.658203	-2.208064
H	-2.787307	3.661336	1.429077
H	-1.648605	2.639671	0.568748
H	-3.177841	3.085333	-0.192325
H	0.911225	1.031173	0.235558
H	-0.206910	-2.291295	2.365135
H	1.273726	-2.569228	1.427622
H	-0.321960	-2.841440	0.703839
H	-1.405787	1.444208	-3.098290
H	-2.128851	-0.179815	-3.052970
H	-3.063864	1.227632	-2.500338

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	1.917265
P2	O3	1.622772
P2	N7	1.652250
P2	O5	1.607311
O3	C10	1.378320
O4	C8	1.435785
O4	C15	1.336000
O5	C17	1.419748
O6	C15	1.205076
N7	H21	1.007630
N7	C9	1.460734
C8	C12	1.518440
C8	C11	1.515911
C8	H18	1.092951
C9	H19	1.094090
C9	H20	1.090636
C9	C13	1.517900
C10	C16	1.485337
C10	C14	1.336325
C11	H24	1.089763
C11	H22	1.090759
C11	H23	1.089891
C12	H27	1.091051
C12	H25	1.088674
C12	H26	1.090523
C13	H29	1.087959
C13	H30	1.089654
C13	H28	1.089770
C14	C15	1.471596
C14	H31	1.081801
C16	H32	1.091247
C16	H33	1.082989
C16	H34	1.092158
C17	H37	1.092319
C17	H36	1.090765
C17	H35	1.087811

Total SCF energy

	Value	Units
Total Energy	-1488.51062129	Eh
Nuclear Repulsion	1601.28679505	Eh
Electronic Energy	-3089.79741634	Eh
One Electron Energy	-5227.67921885	Eh
Two Electron Energy	2137.88180252	Eh
Potential Energy	-2972.30303806	Eh
Kinetic Energy	1483.79241677	Eh
Virial Ratio	2.00317983
Dispersion correction	-0.016622992	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.84258	-14.21677	-0.37419
y	14.80898	-13.15763	1.65135
z	-1.09318	1.20110	0.10792
μ [Debye]			4.31254

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.51062129	Eh
Final Single Point Energy	-1488.52724428
Nuclear Repulsion	1601.28679505	Eh
Dispersion correction	-0.016622992	Eh

Report data

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