Propetamphos_CONF120_gas

Title:	Propetamphos_CONF120_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395074
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_CONF120_gas
S	-2.356063	0.034875	1.924659
P	-2.187283	-0.043332	0.018747
O	-0.677032	0.027977	-0.583343
O	3.843591	0.385543	-0.353233
O	-2.680214	-1.388252	-0.714875
O	3.208512	-1.655972	0.307490
N	-2.979466	1.145790	-0.806949
C	5.231301	0.051367	-0.202012
C	-3.175805	2.499415	-0.309120
C	0.433802	-0.667673	-0.189237
C	5.656490	0.185810	1.249604
C	5.994315	0.990198	-1.115224
C	-4.526647	3.046668	-0.731519
C	1.588437	-0.005366	-0.337023
C	2.927884	-0.548090	-0.078114
C	0.227423	-2.059637	0.291310
C	-3.954290	-1.924739	-0.379834
H	5.386051	-0.980533	-0.528124
H	-2.373336	3.160085	-0.650801
H	-3.112791	2.462179	0.777890
H	-2.961751	1.065107	-1.814930
H	5.495480	1.202247	1.611808
H	6.719347	-0.039125	1.345681
H	5.113928	-0.504504	1.893039
H	7.060520	0.768463	-1.067445
H	5.855662	2.031545	-0.821537
H	5.677195	0.882034	-2.152322
H	-4.622247	3.096150	-1.817681
H	-5.333761	2.423286	-0.348604
H	-4.664203	4.057053	-0.346534
H	1.545371	1.014475	-0.696282
H	-0.296493	-2.646811	-0.463609
H	-0.386284	-2.061874	1.194433
H	1.173997	-2.535721	0.515478
H	-4.082746	-2.826683	-0.973981
H	-4.008742	-2.175953	0.680433
H	-4.756140	-1.222563	-0.618185

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	1.914968
P2	O5	1.609345
P2	O3	1.627408
P2	N7	1.650254
O3	C10	1.368649
O4	C8	1.435368
O4	C15	1.336368
O5	C17	1.422442
O6	C15	1.206170
N7	H21	1.011360
N7	C9	1.455570
C8	C11	1.518568
C8	C12	1.515767
C8	H18	1.093213
C9	H20	1.089471
C9	C13	1.517459
C9	H19	1.094161
C10	C16	1.486971
C10	C14	1.339281
C11	H22	1.090990
C11	H24	1.088538
C11	H23	1.090638
C12	H25	1.090065
C12	H26	1.090816
C12	H27	1.089879
C13	H29	1.089340
C13	H28	1.091483
C13	H30	1.089960
C14	C15	1.468231
C14	H31	1.082126
C16	H32	1.090488
C16	H34	1.083010
C16	H33	1.091912
C17	H36	1.090981
C17	H37	1.092166
C17	H35	1.087665

Total SCF energy

	Value	Units
Total Energy	-1488.51194922	Eh
Nuclear Repulsion	1561.94604803	Eh
Electronic Energy	-3050.45799726	Eh
One Electron Energy	-5149.01820364	Eh
Two Electron Energy	2098.56020639	Eh
Potential Energy	-2972.30505577	Eh
Kinetic Energy	1483.79310654	Eh
Virial Ratio	2.00318026
Dispersion correction	-0.015428293	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.61462	-9.40723	-0.79261
y	6.74380	-6.16552	0.57828
z	-4.33813	3.10420	-1.23392
μ [Debye]			4.00702

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.51194922	Eh
Final Single Point Energy	-1488.52737752
Nuclear Repulsion	1561.94604803	Eh
Dispersion correction	-0.015428293	Eh

Report data

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