Propetamphos_CONF15_gas

Title:	Propetamphos_CONF15_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395058
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_CONF15_gas
S	-1.482088	0.168852	2.368281
P	-2.015950	0.089065	0.535266
O	-1.284601	-1.058109	-0.383249
O	3.040071	0.584760	0.010081
O	-3.524466	-0.360761	0.225364
O	2.997608	-1.441265	-0.939817
N	-1.828406	1.484607	-0.308700
C	4.473880	0.621703	-0.021111
C	-2.179205	1.692995	-1.705104
C	0.045526	-1.257796	-0.592294
C	5.041321	-0.126014	1.172959
C	4.862113	2.087224	-0.020434
C	-3.534785	2.351525	-1.900609
C	0.969913	-0.349492	-0.251691
C	2.416884	-0.504948	-0.448796
C	0.254248	-2.583474	-1.236959
C	-4.050189	-1.565322	0.766362
H	4.824668	0.150805	-0.943044
H	-2.153671	0.728643	-2.212248
H	-1.392935	2.294350	-2.166472
H	-1.703336	2.308146	0.258492
H	6.130251	-0.066883	1.165997
H	4.768707	-1.179962	1.153246
H	4.687272	0.308193	2.108991
H	4.446119	2.609871	-0.881642
H	5.946985	2.182964	-0.063815
H	4.517423	2.588851	0.884700
H	-3.737669	2.498497	-2.961891
H	-4.330901	1.737999	-1.482409
H	-3.573411	3.330416	-1.420755
H	0.670471	0.574068	0.222631
H	-0.095843	-3.373408	-0.569516
H	1.295307	-2.761081	-1.474496
H	-0.338628	-2.649994	-2.150970
H	-5.130431	-1.522726	0.648503
H	-3.666965	-2.435833	0.232126
H	-3.809951	-1.659231	1.826933

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	1.910842
P2	O3	1.641508
P2	O5	1.604370
P2	N7	1.641642
O3	C10	1.361181
O4	C8	1.434624
O4	C15	1.336560
O5	C17	1.421278
O6	C15	1.206247
N7	H21	1.007753
N7	C9	1.454795
C8	H18	1.093050
C8	C12	1.516073
C8	C11	1.518839
C9	H19	1.089872
C9	H20	1.092112
C9	C13	1.519698
C10	C16	1.488818
C10	C14	1.339969
C11	H22	1.090557
C11	H23	1.088813
C11	H24	1.090891
C12	H26	1.089952
C12	H25	1.089904
C12	H27	1.090738
C13	H29	1.088626
C13	H28	1.090450
C13	H30	1.090862
C14	C15	1.468585
C14	H31	1.080560
C16	H32	1.091806
C16	H33	1.082484
C16	H34	1.091487
C17	H37	1.091487
C17	H35	1.087487
C17	H36	1.090898

Total SCF energy

	Value	Units
Total Energy	-1488.51385904	Eh
Nuclear Repulsion	1604.81032202	Eh
Electronic Energy	-3093.32418107	Eh
One Electron Energy	-5234.72259723	Eh
Two Electron Energy	2141.39841616	Eh
Potential Energy	-2972.31231224	Eh
Kinetic Energy	1483.79845320	Eh
Virial Ratio	2.00317793
Dispersion correction	-0.016410093	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.31197	-10.02519	-0.71322
y	5.03344	-4.47635	0.55709
z	-8.66991	7.75089	-0.91902
μ [Debye]			3.27846

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.51385904	Eh
Final Single Point Energy	-1488.53026913
Nuclear Repulsion	1604.81032202	Eh
Dispersion correction	-0.016410093	Eh

Report data

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