Propetamphos_CONF6_gas

Title:	Propetamphos_CONF6_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394944
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_CONF6_gas
S	-2.587897	1.210548	1.510531
P	-2.254097	0.050500	0.023560
O	-0.720931	-0.466582	-0.191265
O	3.761511	-1.052640	0.029965
O	-2.940607	-1.399238	0.084430
O	3.305838	1.114337	-0.307535
N	-2.684064	0.643917	-1.455338
C	5.174391	-0.804224	0.038758
C	-3.734446	1.641136	-1.626364
C	0.444312	0.242504	-0.236667
C	5.836707	-2.114422	-0.340616
C	5.614601	-0.310472	1.405852
C	-5.143914	1.090614	-1.489319
C	1.547181	-0.506054	-0.095544
C	2.929588	-0.019764	-0.140763
C	0.356525	1.710367	-0.457742
C	-2.798821	-2.218499	1.238913
H	5.408555	-0.045108	-0.712156
H	-3.590548	2.093859	-2.608609
H	-3.565812	2.428644	-0.892710
H	-2.576235	0.003266	-2.230563
H	5.505952	-2.458997	-1.320287
H	5.618663	-2.895864	0.388554
H	6.918378	-1.985988	-0.379314
H	6.694625	-0.159729	1.415895
H	5.371050	-1.038903	2.180647
H	5.146899	0.639098	1.660287
H	-5.879699	1.873342	-1.676005
H	-5.330096	0.281958	-2.197036
H	-5.313072	0.706776	-0.483339
H	1.420095	-1.568910	0.064378
H	-0.136679	2.191214	0.388686
H	-0.242651	1.927494	-1.342958
H	1.342686	2.141853	-0.578684
H	-3.016042	-1.657654	2.149438
H	-3.514240	-3.031117	1.139972
H	-1.792897	-2.635058	1.305608

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	1.915259
P2	N7	1.650501
P2	O5	1.605223
P2	O3	1.632214
O3	C10	1.364791
O4	C8	1.434579
O4	C15	1.337190
O5	C17	1.422717
O6	C15	1.206467
N7	C9	1.458423
N7	H21	1.011452
C8	C12	1.518724
C8	C11	1.516313
C8	H18	1.093143
C9	H19	1.091087
C9	C13	1.519360
C9	H20	1.089429
C10	C16	1.487011
C10	C14	1.340364
C11	H24	1.089956
C11	H22	1.089902
C11	H23	1.090818
C12	H27	1.088653
C12	H25	1.090539
C12	H26	1.090979
C13	H28	1.090364
C13	H30	1.089927
C13	H29	1.090620
C14	H31	1.082307
C14	C15	1.466142
C16	H32	1.091286
C16	H34	1.083199
C16	H33	1.090763
C17	H37	1.090804
C17	H35	1.091232
C17	H36	1.087181

Total SCF energy

	Value	Units
Total Energy	-1488.51138812	Eh
Nuclear Repulsion	1571.20756011	Eh
Electronic Energy	-3059.71894823	Eh
One Electron Energy	-5167.47443935	Eh
Two Electron Energy	2107.75549112	Eh
Potential Energy	-2972.31338269	Eh
Kinetic Energy	1483.80199457	Eh
Virial Ratio	2.00317387
Dispersion correction	-0.015922425	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.35822	-10.80278	-0.44457
y	-3.21268	2.29576	-0.91691
z	-3.47458	2.62718	-0.84740
μ [Debye]			3.36868

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.51138812	Eh
Final Single Point Energy	-1488.52731054
Nuclear Repulsion	1571.20756011	Eh
Dispersion correction	-0.015922425	Eh

Report data

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