Propetamphos_CONF381_gas

Title:	Propetamphos_CONF381_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394973
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_CONF381_gas
S	-1.865443	0.146933	2.325959
P	-2.110941	0.053763	0.428160
O	-1.024682	-0.865822	-0.381190
O	3.176420	-0.232742	0.076321
O	-3.433671	-0.670813	-0.120183
O	2.864207	1.497872	-1.305873
N	-2.117746	1.510078	-0.325594
C	4.586418	0.032560	0.171413
C	-2.372647	1.738880	-1.738873
C	0.329271	-0.778526	-0.138189
C	5.318143	-0.553733	-1.022699
C	5.041299	-0.575985	1.482865
C	-3.805916	2.142423	-2.040480
C	0.995445	0.224172	-0.721215
C	2.427448	0.560409	-0.687539
C	0.801991	-1.887890	0.730609
C	-3.748119	-1.995772	0.285415
H	4.741610	1.113953	0.196359
H	-2.114850	0.831232	-2.285590
H	-1.679689	2.507026	-2.089965
H	-2.154890	2.308231	0.287321
H	4.992494	-0.099391	-1.956820
H	5.165285	-1.632245	-1.085119
H	6.389237	-0.373855	-0.924237
H	6.102733	-0.379534	1.633402
H	4.899202	-1.657776	1.491560
H	4.499734	-0.151904	2.328066
H	-4.501634	1.358850	-1.745639
H	-4.079797	3.055887	-1.511215
H	-3.932957	2.329936	-3.107088
H	0.430017	0.915228	-1.332087
H	0.366623	-1.768494	1.725450
H	1.879463	-1.926664	0.819493
H	0.442957	-2.838758	0.332929
H	-3.114615	-2.724564	-0.222590
H	-3.638391	-2.114712	1.365071
H	-4.785408	-2.175455	0.012631

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	1.915879
P2	O3	1.637267
P2	O5	1.604776
P2	N7	1.639831
O3	C10	1.378354
O4	C15	1.331739
O4	C8	1.437888
O5	C17	1.420881
O6	C15	1.204962
N7	C9	1.454195
N7	H21	1.007022
C8	H18	1.092757
C8	C11	1.518244
C8	C12	1.515635
C9	H19	1.090497
C9	C13	1.519235
C9	H20	1.092476
C10	C16	1.486258
C10	C14	1.337576
C11	H24	1.090547
C11	H23	1.091077
C11	H22	1.088603
C12	H25	1.089907
C12	H26	1.091118
C12	H27	1.089726
C13	H30	1.090391
C13	H28	1.088550
C13	H29	1.090664
C14	C15	1.471333
C14	H31	1.081865
C16	H32	1.092479
C16	H33	1.081827
C16	H34	1.091423
C17	H37	1.087504
C17	H36	1.091716
C17	H35	1.091116

Total SCF energy

	Value	Units
Total Energy	-1488.51042227	Eh
Nuclear Repulsion	1607.78102342	Eh
Electronic Energy	-3096.29144569	Eh
One Electron Energy	-5240.52116897	Eh
Two Electron Energy	2144.22972327	Eh
Potential Energy	-2972.30412279	Eh
Kinetic Energy	1483.79370052	Eh
Virial Ratio	2.00317883
Dispersion correction	-0.017240794	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.53720	-11.78113	-0.24393
y	-3.67947	2.98975	-0.68972
z	-6.50609	6.00884	-0.49725
μ [Debye]			2.24841

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.51042227	Eh
Final Single Point Energy	-1488.52766306
Nuclear Repulsion	1607.78102342	Eh
Dispersion correction	-0.017240794	Eh

Report data

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