Propetamphos_CONF17_gas

Title:	Propetamphos_CONF17_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395049
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_CONF17_gas
S	-1.489592	0.183907	2.372033
P	-2.018979	0.091709	0.538260
O	-1.285673	-1.061682	-0.370872
O	3.039410	0.581524	0.025385
O	-3.526825	-0.360236	0.228309
O	2.994094	-1.432094	-0.950108
N	-1.829172	1.481163	-0.314893
C	4.472764	0.622888	-0.018467
C	-2.175835	1.680157	-1.713654
C	0.043953	-1.256392	-0.586621
C	5.054186	-0.142938	1.157239
C	4.856764	2.089400	0.003415
C	-3.529660	2.339816	-1.917371
C	0.968793	-0.351834	-0.237174
C	2.414906	-0.502952	-0.443819
C	0.251862	-2.573294	-1.249345
C	-4.055105	-1.559459	0.778622
H	4.816021	0.168648	-0.951566
H	-2.151088	0.712163	-2.213871
H	-1.387213	2.276588	-2.177393
H	-1.702477	2.308397	0.246478
H	6.142808	-0.080232	1.140336
H	4.784506	-1.197222	1.122670
H	4.708358	0.274652	2.103858
H	4.519452	2.574310	0.920364
H	4.430793	2.625472	-0.844560
H	5.940873	2.189212	-0.048863
H	-3.567608	3.322333	-1.444950
H	-3.729723	2.479190	-2.980222
H	-4.327902	1.730876	-1.496495
H	0.670790	0.564474	0.251893
H	-0.100963	-3.371855	-0.593733
H	1.293067	-2.749148	-1.487422
H	-0.339235	-2.626126	-2.165427
H	-5.134912	-1.517314	0.656624
H	-3.670567	-2.435104	0.253794
H	-3.818543	-1.643667	1.840819

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	1.910883
P2	O3	1.641514
P2	O5	1.604345
P2	N7	1.641487
O3	C10	1.361016
O4	C8	1.434621
O4	C15	1.336505
O5	C17	1.421288
O6	C15	1.206272
N7	H21	1.007723
N7	C9	1.454753
C8	H18	1.093084
C8	C12	1.516111
C8	C11	1.518824
C9	H19	1.089882
C9	H20	1.092112
C9	C13	1.519702
C10	C16	1.488845
C10	C14	1.340025
C11	H22	1.090557
C11	H23	1.088778
C11	H24	1.090901
C12	H27	1.089949
C12	H26	1.089902
C12	H25	1.090739
C13	H30	1.088639
C13	H29	1.090460
C13	H28	1.090853
C14	C15	1.468599
C14	H31	1.080561
C16	H32	1.091793
C16	H33	1.082457
C16	H34	1.091510
C17	H37	1.091474
C17	H35	1.087494
C17	H36	1.090902

Total SCF energy

	Value	Units
Total Energy	-1488.51387384	Eh
Nuclear Repulsion	1604.72790870	Eh
Electronic Energy	-3093.24178254	Eh
One Electron Energy	-5234.55560497	Eh
Two Electron Energy	2141.31382243	Eh
Potential Energy	-2972.31251234	Eh
Kinetic Energy	1483.79863850	Eh
Virial Ratio	2.00317781
Dispersion correction	-0.016403571	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.36234	-10.07279	-0.71046
y	4.96020	-4.41036	0.54984
z	-8.74594	7.82418	-0.92175
μ [Debye]			3.27162

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.51387384	Eh
Final Single Point Energy	-1488.53027741
Nuclear Repulsion	1604.7279087	Eh
Dispersion correction	-0.016403571	Eh

Report data

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