Propetamphos_CONF33_gas

Title:	Propetamphos_CONF33_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394985
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_CONF33_gas
S	-2.292361	-0.961063	1.983222
P	-2.273596	-0.140043	0.255165
O	-0.806588	0.018923	-0.455191
O	3.700745	-0.548842	-0.626438
O	-2.983798	-0.935240	-0.944523
O	3.187207	1.049251	0.853774
N	-2.948490	1.356762	0.192751
C	5.107618	-0.354361	-0.416005
C	-3.156738	2.138482	-1.016607
C	0.353176	0.456498	0.120719
C	5.797472	-0.859595	-1.668021
C	5.567155	-1.088918	0.830826
C	-4.555046	2.001022	-1.595279
C	1.467473	-0.133098	-0.332531
C	2.840670	0.213270	0.056631
C	0.236201	1.554720	1.117510
C	-2.632901	-2.287390	-1.211030
H	5.305158	0.714355	-0.297287
H	-2.411929	1.835127	-1.752634
H	-2.942516	3.184804	-0.786871
H	-3.510520	1.597870	0.993846
H	5.452853	-0.328011	-2.554842
H	5.621347	-1.925667	-1.817219
H	6.873624	-0.707097	-1.585317
H	5.358588	-2.157047	0.755170
H	5.085905	-0.701320	1.726894
H	6.643868	-0.967031	0.955233
H	-5.313282	2.317083	-0.877557
H	-4.663948	2.624167	-2.483358
H	-4.762528	0.969565	-1.874100
H	1.362075	-0.924275	-1.063313
H	1.213071	1.907974	1.424347
H	-0.300600	1.205144	2.001616
H	-0.331754	2.386999	0.699714
H	-2.615769	-2.877804	-0.293212
H	-3.392304	-2.687958	-1.877892
H	-1.658835	-2.352819	-1.697119

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	1.913271
P2	N7	1.643108
P2	O5	1.604985
P2	O3	1.637678
O3	C10	1.366820
O4	C8	1.435756
O4	C15	1.336835
O5	C17	1.422134
O6	C15	1.205981
N7	H21	1.007851
N7	C9	1.454991
C8	H18	1.093284
C8	C12	1.518333
C8	C11	1.516148
C9	H19	1.090184
C9	C13	1.519547
C9	H20	1.092456
C10	C16	1.487739
C10	C14	1.339670
C11	H24	1.090045
C11	H23	1.090775
C11	H22	1.089860
C12	H27	1.090708
C12	H26	1.088472
C12	H25	1.090928
C13	H28	1.090844
C13	H29	1.090346
C13	H30	1.088436
C14	C15	1.468703
C14	H31	1.082179
C16	H33	1.091788
C16	H32	1.083149
C16	H34	1.090786
C17	H37	1.090582
C17	H36	1.087130
C17	H35	1.091454

Total SCF energy

	Value	Units
Total Energy	-1488.51300167	Eh
Nuclear Repulsion	1577.06956801	Eh
Electronic Energy	-3065.58256967	Eh
One Electron Energy	-5179.15995648	Eh
Two Electron Energy	2113.57738681	Eh
Potential Energy	-2972.30697233	Eh
Kinetic Energy	1483.79397066	Eh
Virial Ratio	2.00318038
Dispersion correction	-0.016286066	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.95838	-12.42430	-0.46592
y	3.07293	-2.73051	0.34241
z	-9.77789	8.48040	-1.29749
μ [Debye]			3.61061

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.51300167	Eh
Final Single Point Energy	-1488.52928773
Nuclear Repulsion	1577.06956801	Eh
Dispersion correction	-0.016286066	Eh

Report data

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