Propetamphos_CONF182_gas

Title:	Propetamphos_CONF182_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395039
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_CONF182_gas
S	-2.634231	-1.034891	-1.476971
P	-2.082995	0.067104	-0.005788
O	-0.983445	-0.553750	1.024918
O	3.408472	0.524789	0.208888
O	-1.421353	1.474887	-0.433683
O	3.062265	-1.672891	-0.044647
N	-3.244523	0.436485	1.100409
C	4.806702	0.386816	-0.092618
C	-4.641032	0.617135	0.731628
C	0.232649	-1.055305	0.623859
C	5.574150	-0.046397	1.144445
C	5.264362	1.735323	-0.611483
C	-4.946002	1.941163	0.049679
C	1.262377	-0.203768	0.553856
C	2.644763	-0.571454	0.208672
C	0.200349	-2.521659	0.390903
C	-0.801603	1.711615	-1.690294
H	4.928999	-0.366549	-0.875061
H	-5.230025	0.511118	1.643852
H	-4.922924	-0.212810	0.083944
H	-2.940475	0.956824	1.910902
H	5.248450	-1.022648	1.499704
H	5.456434	0.677341	1.952284
H	6.637489	-0.118297	0.913243
H	6.317672	1.687147	-0.887751
H	5.152948	2.512537	0.145703
H	4.701854	2.034780	-1.495589
H	-4.641059	2.788696	0.664637
H	-4.429071	2.015690	-0.906939
H	-6.015196	2.035580	-0.142336
H	1.086134	0.838247	0.788602
H	-0.199565	-3.019517	1.276175
H	1.179634	-2.924285	0.164432
H	-0.483221	-2.742176	-0.431820
H	-0.865278	2.781142	-1.880115
H	0.246991	1.413291	-1.668926
H	-1.306994	1.171388	-2.491528

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	1.919019
P2	O3	1.629977
P2	N7	1.645983
P2	O5	1.613294
O3	C10	1.375242
O4	C8	1.437007
O4	C15	1.336039
O5	C17	1.420986
O6	C15	1.204841
N7	H21	1.009998
N7	C9	1.455634
C8	C12	1.515633
C8	H18	1.093038
C8	C11	1.518873
C9	H19	1.091011
C9	H20	1.089847
C9	C13	1.520234
C10	C16	1.485095
C10	C14	1.338042
C11	H24	1.090557
C11	H22	1.088740
C11	H23	1.090989
C12	H26	1.090782
C12	H25	1.090003
C12	H27	1.089832
C13	H28	1.090631
C13	H30	1.090394
C13	H29	1.089904
C14	C15	1.471508
C14	H31	1.082572
C16	H33	1.082772
C16	H34	1.092140
C16	H32	1.091559
C17	H35	1.088106
C17	H37	1.090523
C17	H36	1.090414

Total SCF energy

	Value	Units
Total Energy	-1488.50940874	Eh
Nuclear Repulsion	1595.71313973	Eh
Electronic Energy	-3084.22254848	Eh
One Electron Energy	-5216.45670813	Eh
Two Electron Energy	2132.23415966	Eh
Potential Energy	-2972.29775036	Eh
Kinetic Energy	1483.78834162	Eh
Virial Ratio	2.00318177
Dispersion correction	-0.016504574	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.54990	-11.49665	0.05325
y	9.89601	-8.49520	1.40082
z	0.56989	-0.03198	0.53791
μ [Debye]			3.81649

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1488.50940874	Eh
Final Single Point Energy	-1488.52591332
Nuclear Repulsion	1595.71313973	Eh
Dispersion correction	-0.016504574	Eh

Report data

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