Propetamphos_CONF241_gas

Title:	Propetamphos_CONF241_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395019
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_CONF241_gas
S	-1.293217	2.554764	-0.564211
P	-1.898983	0.757752	-0.306991
O	-1.139794	-0.445532	-1.105896
O	3.147692	0.128570	0.628171
O	-1.752432	0.155810	1.175595
O	2.954325	-1.609208	-0.773966
N	-3.466681	0.531221	-0.773319
C	4.532767	-0.156448	0.868279
C	-4.111336	-0.750801	-1.042960
C	0.156896	-0.851365	-1.031504
C	4.677136	-1.278048	1.882486
C	5.152676	1.139327	1.353592
C	-4.129404	-1.689720	0.149409
C	1.075516	-0.213488	-0.293710
C	2.465583	-0.664595	-0.202941
C	0.372293	-2.067052	-1.875580
C	-2.156436	0.934534	2.291999
H	5.003569	-0.457414	-0.071473
H	-3.654456	-1.250483	-1.902402
H	-5.138933	-0.519621	-1.325712
H	-3.816410	1.307533	-1.312477
H	4.189484	-1.018179	2.823340
H	5.732783	-1.455348	2.091360
H	4.252856	-2.210428	1.514447
H	5.037817	1.935826	0.618833
H	6.219101	0.997590	1.529278
H	4.699956	1.469736	2.289356
H	-4.727035	-2.568874	-0.090984
H	-3.134243	-2.035623	0.420939
H	-4.572825	-1.207766	1.020225
H	0.822863	0.677567	0.263513
H	0.685125	-2.914761	-1.267789
H	1.158914	-1.905361	-2.609341
H	-0.546264	-2.330184	-2.395578
H	-3.236302	1.096071	2.291542
H	-1.880678	0.375549	3.182875
H	-1.653162	1.902523	2.300838

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	1.913731
P2	O5	1.606821
P2	N7	1.651198
P2	O3	1.631720
O3	C10	1.360750
O4	C8	1.434336
O4	C15	1.336088
O5	C17	1.419855
O6	C15	1.207159
N7	H21	1.007801
N7	C9	1.460091
C8	H18	1.093329
C8	C12	1.516195
C8	C11	1.519028
C9	C13	1.517774
C9	H20	1.090573
C9	H19	1.094103
C10	C16	1.495578
C10	C14	1.339810
C11	H23	1.090621
C11	H22	1.091120
C11	H24	1.088485
C12	H26	1.090054
C12	H27	1.090770
C12	H25	1.089713
C13	H29	1.087990
C13	H30	1.089597
C13	H28	1.089891
C14	H31	1.080884
C14	C15	1.464248
C16	H33	1.087806
C16	H32	1.088983
C16	H34	1.087834
C17	H35	1.091881
C17	H36	1.087275
C17	H37	1.091039

Total SCF energy

	Value	Units
Total Energy	-1488.51015673	Eh
Nuclear Repulsion	1610.47226134	Eh
Electronic Energy	-3098.98241807	Eh
One Electron Energy	-5246.09369664	Eh
Two Electron Energy	2147.11127857	Eh
Potential Energy	-2972.30691823	Eh
Kinetic Energy	1483.79676150	Eh
Virial Ratio	2.00317658
Dispersion correction	-0.016785430	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.58065	-7.79498	-1.21433
y	-10.71061	10.16103	-0.54958
z	9.39426	-8.82155	0.57271
μ [Debye]			3.68747

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.51015673	Eh
Final Single Point Energy	-1488.52694216
Nuclear Repulsion	1610.47226134	Eh
Dispersion correction	-0.016785430	Eh

Report data

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