Propetamphos_CONF74_gas

Title:	Propetamphos_CONF74_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394932
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_CONF74_gas
S	-1.969964	2.123820	-0.099357
P	-1.999863	0.224247	0.148931
O	-1.027556	-0.647293	-0.820715
O	3.290418	-0.914181	0.737783
O	-1.491805	-0.331369	1.569838
O	3.219399	0.127923	-1.242387
N	-3.480358	-0.483375	-0.046156
C	4.716631	-0.773198	0.816938
C	-4.486053	0.043423	-0.959930
C	0.282241	-0.296766	-1.076240
C	5.200962	-1.880296	1.731633
C	5.081028	0.606341	1.336082
C	-4.191159	-0.211287	-2.428620
C	1.212857	-0.669133	-0.193093
C	2.656490	-0.421233	-0.329558
C	0.433969	0.427021	-2.363157
C	-1.952917	0.294420	2.760300
H	5.144242	-0.908788	-0.179848
H	-4.571658	1.113703	-0.774536
H	-5.442347	-0.399312	-0.676535
H	-3.496811	-1.488318	0.064752
H	4.925352	-2.862481	1.348051
H	4.786963	-1.776047	2.735483
H	6.287337	-1.846312	1.812480
H	6.164449	0.696797	1.421038
H	4.652651	0.777490	2.324822
H	4.736175	1.392190	0.666130
H	-5.006684	0.155159	-3.052658
H	-3.280717	0.303238	-2.736231
H	-4.064811	-1.274851	-2.634672
H	0.900415	-1.197774	0.697209
H	-0.036069	-0.145312	-3.165166
H	1.472327	0.607199	-2.612367
H	-0.090677	1.383218	-2.297815
H	-1.680007	1.350334	2.780462
H	-3.036768	0.206795	2.861110
H	-1.475338	-0.218645	3.591963

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	1.915964
P2	O5	1.608045
P2	N7	1.652469
P2	O3	1.626400
O3	C10	1.379757
O4	C15	1.335694
O4	C8	1.435348
O5	C17	1.421772
O6	C15	1.204863
N7	H21	1.011178
N7	C9	1.457368
C8	C11	1.515556
C8	H18	1.093077
C8	C12	1.518362
C9	H20	1.091249
C9	C13	1.519503
C9	H19	1.089586
C10	C16	1.484266
C10	C14	1.335909
C11	H24	1.089909
C11	H23	1.090861
C11	H22	1.089855
C12	H27	1.088723
C12	H25	1.090505
C12	H26	1.091057
C13	H28	1.090315
C13	H30	1.090683
C13	H29	1.090076
C14	C15	1.471106
C14	H31	1.081535
C16	H32	1.091659
C16	H33	1.082939
C16	H34	1.092628
C17	H35	1.090798
C17	H36	1.092050
C17	H37	1.087649

Total SCF energy

	Value	Units
Total Energy	-1488.51232030	Eh
Nuclear Repulsion	1599.15126931	Eh
Electronic Energy	-3087.66358961	Eh
One Electron Energy	-5223.55838203	Eh
Two Electron Energy	2135.89479242	Eh
Potential Energy	-2972.31823692	Eh
Kinetic Energy	1483.80591662	Eh
Virial Ratio	2.00317185
Dispersion correction	-0.016311758	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.06055	-8.83229	-0.77174
y	-4.24728	3.14395	-1.10333
z	2.01375	-1.30770	0.70604
μ [Debye]			3.86437

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.5123203	Eh
Final Single Point Energy	-1488.52863206
Nuclear Repulsion	1599.15126931	Eh
Dispersion correction	-0.016311758	Eh

Report data

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