Azamethiphos_CONF46_gas

Title:	Azamethiphos_CONF46_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/387622
Program:	Orca 5.0.4 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C9H10ClN2O5PS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

29
Azamethiphos_CONF46_gas
Cl	-5.243721	0.939595	-0.805074
S	1.163249	0.028216	2.104699
P	2.398819	0.986934	0.736049
O	-0.631542	-1.015851	-2.029714
O	3.485591	-0.089264	0.252912
O	1.464900	1.074096	-0.556862
O	1.405014	-1.899692	-1.611229
O	2.935944	2.229631	1.304349
N	-0.078759	-1.358727	0.089887
N	-2.099297	-0.516641	1.101434
C	-1.336602	-0.797911	0.084806
C	0.748722	-1.532286	1.239325
C	-1.657759	-0.599809	-1.251769
C	0.371283	-1.471867	-1.210602
C	-2.867038	-0.065335	-1.595618
C	-3.693014	0.250823	-0.510996
C	-3.284388	0.015677	0.793201
C	4.635036	-0.310758	1.063588
C	1.995272	1.559535	-1.793757
H	0.222360	-2.121292	1.989245
H	1.649839	-2.062173	0.941263
H	-3.169397	0.107057	-2.618765
H	-3.936238	0.265589	1.620059
H	4.357055	-0.673064	2.056103
H	5.224649	0.598996	1.174906
H	5.230615	-1.070865	0.564520
H	2.631923	0.809189	-2.260299
H	2.554734	2.484309	-1.649017
H	1.145086	1.759344	-2.440691

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C16	1.722086
S2	P3	2.078215
S2	C12	1.831904
P3	O6	1.597317
P3	O8	1.468252
P3	O5	1.603963
O4	C14	1.372790
O4	C13	1.353296
O5	C18	1.423896
O6	C19	1.430683
O7	C14	1.188333
N9	C11	1.377211
N9	C12	1.426904
N9	C14	1.380801
N10	C17	1.335219
N10	C11	1.301672
C11	C13	1.388819
C12	H20	1.089204
C12	H21	1.087029
C13	C15	1.366108
C15	C16	1.399499
C15	H22	1.080726
C16	C17	1.386794
C17	H23	1.082155
C18	H25	1.089811
C18	H24	1.092532
C18	H26	1.086989
C19	H29	1.086859
C19	H28	1.090484
C19	H27	1.089039

Total SCF energy

	Value	Units
Total Energy	-2034.58396503	Eh
Nuclear Repulsion	2006.94546483	Eh
Electronic Energy	-4041.52942986	Eh
One Electron Energy	-6791.41468139	Eh
Two Electron Energy	2749.88525153	Eh
Potential Energy	-4063.82446032	Eh
Kinetic Energy	2029.24049529	Eh
Virial Ratio	2.00263324
Dispersion correction	-0.016053639	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.15595	-20.31793	-0.16197
y	-2.23475	1.38825	-0.84650
z	-0.19543	-0.21621	-0.41164
μ [Debye]			2.42770

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2034.58396503	Eh
Final Single Point Energy	-2034.60001867
Nuclear Repulsion	2006.94546483	Eh
Dispersion correction	-0.016053639	Eh

Report data

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