Azamethiphos_CONF49_gas

Title:	Azamethiphos_CONF49_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/387621
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_CONF49_gas
Cl	-5.340059	0.900610	-0.645783
S	1.161245	0.032335	2.056268
P	2.406836	0.995839	0.700494
O	-0.743111	-0.973511	-2.044476
O	3.500065	-0.080030	0.230701
O	1.485760	1.080243	-0.601160
O	1.315950	-1.839261	-1.702400
O	2.937701	2.238614	1.274524
N	-0.116608	-1.331445	0.051427
N	-2.114604	-0.532178	1.138433
C	-1.381639	-0.789418	0.093934
C	0.745290	-1.516978	1.173914
C	-1.748792	-0.580026	-1.228990
C	0.291413	-1.426647	-1.263628
C	-2.975772	-0.057909	-1.526259
C	-3.770456	0.232011	-0.411340
C	-3.316518	-0.013470	0.875859
C	4.644261	-0.290158	1.052584
C	2.031671	1.553881	-1.836142
H	0.247848	-2.128814	1.925287
H	1.644703	-2.028461	0.840376
H	-3.313922	0.123552	-2.536540
H	-3.944652	0.216336	1.726554
H	5.244868	-1.054980	0.567005
H	4.359465	-0.641171	2.047185
H	5.231419	0.621892	1.157459
H	2.585664	2.482289	-1.693375
H	1.189772	1.743280	-2.496783
H	2.677045	0.801046	-2.286064

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	1.722104
S2	P3	2.077970
S2	C12	1.830830
P3	O6	1.596812
P3	O8	1.468270
P3	O5	1.604166
O4	C14	1.373061
O4	C13	1.353234
O5	C18	1.424370
O6	C19	1.430920
O7	C14	1.188464
N9	C11	1.376918
N9	C12	1.427329
N9	C14	1.380186
N10	C17	1.335141
N10	C11	1.301687
C11	C13	1.388803
C12	H20	1.089198
C12	H21	1.087109
C13	C15	1.366183
C15	C16	1.399507
C15	H22	1.080713
C16	C17	1.386796
C17	H23	1.082148
C18	H26	1.089765
C18	H25	1.092497
C18	H24	1.086954
C19	H29	1.088898
C19	H27	1.090519
C19	H28	1.086790

Total SCF energy

	Value	Units
Total Energy	-2034.58425230	Eh
Nuclear Repulsion	2001.92217396	Eh
Electronic Energy	-4036.50642626	Eh
One Electron Energy	-6781.37657384	Eh
Two Electron Energy	2744.87014758	Eh
Potential Energy	-4063.82643112	Eh
Kinetic Energy	2029.24217882	Eh
Virial Ratio	2.00263255
Dispersion correction	-0.015894628	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.53675	-20.68159	-0.14484
y	-2.19787	1.34129	-0.85658
z	-0.51859	0.12363	-0.39496
μ [Debye]			2.42565

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2034.5842523	Eh
Final Single Point Energy	-2034.60014693
Nuclear Repulsion	2001.92217396	Eh
Dispersion correction	-0.015894628	Eh

Report data

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