Propetamphos_CONF136_gas

Title:	Propetamphos_CONF136_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395062
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_CONF136_gas
S	-2.696569	-0.967955	2.102162
P	-2.266027	-0.128766	0.436157
O	-0.713084	0.246697	0.137817
O	3.783536	0.547365	-0.353688
O	-2.559049	-0.969157	-0.907707
O	3.192470	-1.596621	-0.101050
N	-3.016335	1.315945	0.214233
C	5.171475	0.195692	-0.452159
C	-2.844273	2.190376	-0.935860
C	0.406280	-0.534228	0.096254
C	5.770192	0.018621	0.932427
C	5.841619	1.311347	-1.229702
C	-4.147898	2.439951	-1.674335
C	1.544897	0.149389	-0.089527
C	2.889489	-0.430891	-0.173285
C	0.239350	-2.003000	0.252958
C	-3.826096	-1.593341	-1.058437
H	5.263596	-0.741505	-1.007154
H	-2.119437	1.740149	-1.613870
H	-2.402609	3.136006	-0.610968
H	-3.448572	1.709216	1.034363
H	6.830119	-0.224310	0.850124
H	5.288567	-0.791289	1.477765
H	5.681687	0.935344	1.517084
H	5.781343	2.261379	-0.697409
H	5.388758	1.440146	-2.212546
H	6.895902	1.077128	-1.376887
H	-4.562894	1.507517	-2.057466
H	-4.895628	2.900324	-1.026984
H	-3.986024	3.109337	-2.519697
H	1.481123	1.225825	-0.181250
H	-0.260630	-2.231593	1.195115
H	1.200184	-2.502140	0.230846
H	-0.380856	-2.404157	-0.549640
H	-4.638264	-0.864577	-1.014644
H	-3.830217	-2.068281	-2.036272
H	-3.988613	-2.346421	-0.286367

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	1.914465
P2	N7	1.642986
P2	O3	1.625303
P2	O5	1.611859
O3	C10	1.365484
O4	C8	1.435181
O4	C15	1.337479
O5	C17	1.420469
O6	C15	1.206624
N7	C9	1.454974
N7	H21	1.007027
C8	C12	1.516032
C8	H18	1.093089
C8	C11	1.518846
C9	H20	1.093086
C9	H19	1.089857
C9	C13	1.518905
C10	C14	1.341005
C10	C16	1.486510
C11	H22	1.090520
C11	H23	1.088720
C11	H24	1.090889
C12	H27	1.089970
C12	H25	1.090656
C12	H26	1.089796
C13	H29	1.090920
C13	H30	1.090375
C13	H28	1.090158
C14	H31	1.082217
C14	C15	1.466856
C16	H32	1.090823
C16	H33	1.082974
C16	H34	1.090755
C17	H35	1.092077
C17	H36	1.087082
C17	H37	1.090703

Total SCF energy

	Value	Units
Total Energy	-1488.51230220	Eh
Nuclear Repulsion	1567.35861791	Eh
Electronic Energy	-3055.87092011	Eh
One Electron Energy	-5159.69690658	Eh
Two Electron Energy	2103.82598647	Eh
Potential Energy	-2972.30620532	Eh
Kinetic Energy	1483.79390312	Eh
Virial Ratio	2.00317996
Dispersion correction	-0.016045767	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.71073	-11.44797	-0.73724
y	7.65383	-6.54193	1.11190
z	-10.76387	9.63124	-1.13263
μ [Debye]			4.44829

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.5123022	Eh
Final Single Point Energy	-1488.52834797
Nuclear Repulsion	1567.35861791	Eh
Dispersion correction	-0.016045767	Eh

Report data

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