Propetamphos_CONF295_gas

Title:	Propetamphos_CONF295_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394999
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_CONF295_gas
S	-1.198096	1.865761	1.461046
P	-1.860195	0.683108	0.109665
O	-0.911701	0.331736	-1.162156
O	3.464854	0.167426	0.277726
O	-2.167201	-0.831605	0.566850
O	2.876302	-1.734982	-0.742001
N	-3.234977	1.231173	-0.612484
C	4.803983	-0.304874	0.489748
C	-3.881538	0.616411	-1.761160
C	0.228060	-0.438914	-1.089542
C	4.860801	-1.212452	1.705820
C	5.667752	0.930170	0.650083
C	-5.384407	0.824698	-1.713733
C	1.300983	0.056750	-0.466230
C	2.597248	-0.630388	-0.347040
C	0.066269	-1.731122	-1.805311
C	-2.851890	-1.061522	1.790271
H	5.127314	-0.863611	-0.392597
H	-3.660457	-0.451050	-1.748761
H	-3.473489	1.008673	-2.697385
H	-3.420952	2.210986	-0.465331
H	5.889384	-1.529037	1.883086
H	4.259453	-2.109108	1.567109
H	4.512442	-0.691469	2.598848
H	5.371522	1.513593	1.522725
H	5.609435	1.573796	-0.227363
H	6.709839	0.637977	0.780780
H	-5.642551	1.885076	-1.726528
H	-5.862000	0.363781	-2.578092
H	-5.811153	0.386020	-0.812534
H	1.232982	1.037353	-0.014022
H	-0.684191	-2.339552	-1.296644
H	0.993470	-2.288231	-1.857238
H	-0.300431	-1.547662	-2.817083
H	-2.283376	-0.675406	2.636825
H	-3.840346	-0.597440	1.786700
H	-2.965926	-2.138261	1.890195

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	1.913968
P2	N7	1.646785
P2	O5	1.611715
P2	O3	1.625002
O3	C10	1.377762
O4	C8	1.435718
O4	C15	1.334009
O5	C17	1.420711
O6	C15	1.205816
N7	H21	1.008104
N7	C9	1.454452
C8	C12	1.515631
C8	C11	1.518472
C8	H18	1.093281
C9	H20	1.094025
C9	C13	1.517975
C9	H19	1.090185
C10	C14	1.336175
C10	C16	1.486036
C11	H22	1.090703
C11	H24	1.090998
C11	H23	1.088509
C12	H27	1.090139
C12	H25	1.090706
C12	H26	1.089755
C13	H30	1.089362
C13	H28	1.091423
C13	H29	1.089796
C14	H31	1.081988
C14	C15	1.471961
C16	H34	1.091700
C16	H33	1.082944
C16	H32	1.091842
C17	H35	1.090389
C17	H36	1.091984
C17	H37	1.087362

Total SCF energy

	Value	Units
Total Energy	-1488.51299989	Eh
Nuclear Repulsion	1589.32664536	Eh
Electronic Energy	-3077.83964525	Eh
One Electron Energy	-5203.88607512	Eh
Two Electron Energy	2126.04642987	Eh
Potential Energy	-2972.31107775	Eh
Kinetic Energy	1483.79807786	Eh
Virial Ratio	2.00317760
Dispersion correction	-0.016019344	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.27773	-4.43286	-1.15513
y	-6.61069	6.36041	-0.25028
z	-1.50409	1.08226	-0.42183
μ [Debye]			3.18984

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.51299989	Eh
Final Single Point Energy	-1488.52901923
Nuclear Repulsion	1589.32664536	Eh
Dispersion correction	-0.016019344	Eh

Report data

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