Propetamphos_CONF123_gas

Title:	Propetamphos_CONF123_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395071
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_CONF123_gas
S	-2.508986	-2.058079	-0.825497
P	-2.128022	-0.247426	-0.326520
O	-1.169484	-0.015098	0.966158
O	3.268585	0.619206	-0.049128
O	-1.302185	0.641013	-1.383554
O	2.998741	-1.220788	1.197310
N	-3.469869	0.636061	0.028933
C	4.693115	0.446779	-0.088313
C	-3.468709	2.006668	0.516416
C	0.094192	-0.559391	1.077114
C	5.277512	1.819928	-0.356044
C	5.077070	-0.561287	-1.157215
C	-3.618138	2.113791	2.024694
C	1.115327	0.121678	0.548614
C	2.531958	-0.269880	0.623347
C	0.101837	-1.836624	1.833835
C	-1.617746	0.560183	-2.766785
H	5.035086	0.087132	0.885798
H	-4.276391	2.547413	0.017352
H	-2.543591	2.483465	0.192352
H	-4.290200	0.086543	0.232750
H	6.366097	1.765849	-0.358822
H	4.980972	2.535907	0.410173
H	4.959436	2.205275	-1.325788
H	4.732143	-0.239296	-2.140862
H	4.664580	-1.546716	-0.947868
H	6.162392	-0.659691	-1.199781
H	-4.549533	1.656705	2.362291
H	-2.793911	1.620082	2.536669
H	-3.635342	3.158987	2.334471
H	0.905582	1.042702	0.022560
H	-0.369001	-1.690824	2.807884
H	1.104921	-2.219327	1.976799
H	-0.495869	-2.576475	1.296976
H	-0.887008	1.169157	-3.293578
H	-1.557677	-0.468434	-3.124325
H	-2.618106	0.947447	-2.969810

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	1.916397
P2	O3	1.625973
P2	N7	1.645433
P2	O5	1.608929
O3	C10	1.380378
O4	C8	1.435462
O4	C15	1.336157
O5	C17	1.421070
O6	C15	1.204801
N7	H21	1.008194
N7	C9	1.454718
C8	H18	1.093244
C8	C11	1.516159
C8	C12	1.518608
C9	C13	1.519443
C9	H20	1.090044
C9	H19	1.092621
C10	C16	1.484591
C10	C14	1.336370
C11	H22	1.089931
C11	H24	1.090902
C11	H23	1.089794
C12	H27	1.090605
C12	H25	1.090969
C12	H26	1.088597
C13	H30	1.090272
C13	H29	1.088677
C13	H28	1.091053
C14	H31	1.081208
C14	C15	1.471647
C16	H32	1.091658
C16	H33	1.083087
C16	H34	1.092177
C17	H37	1.091748
C17	H36	1.090640
C17	H35	1.087354

Total SCF energy

	Value	Units
Total Energy	-1488.51305911	Eh
Nuclear Repulsion	1598.38105729	Eh
Electronic Energy	-3086.89411640	Eh
One Electron Energy	-5221.91575684	Eh
Two Electron Energy	2135.02164044	Eh
Potential Energy	-2972.30970400	Eh
Kinetic Energy	1483.79664488	Eh
Virial Ratio	2.00317861
Dispersion correction	-0.016245408	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.28913	-12.70115	-0.41202
y	11.84910	-10.21546	1.63364
z	-0.08846	-0.20373	-0.29219
μ [Debye]			4.34634

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.51305911	Eh
Final Single Point Energy	-1488.52930452
Nuclear Repulsion	1598.38105729	Eh
Dispersion correction	-0.016245408	Eh

Report data

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