Azamethiphos_CONF31_octanol

Title:	Azamethiphos_CONF31_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/387600
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C9H10ClN2O5PS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

29
Azamethiphos_CONF31_octanol
Cl	-4.751639	1.243494	-1.299470
S	1.421446	0.514667	2.199281
P	2.446265	0.891970	0.435056
O	-0.563955	-1.766807	-1.353973
O	3.279872	-0.436594	0.211998
O	1.382035	0.813564	-0.758301
O	1.301054	-2.707396	-0.520378
O	3.168631	2.174650	0.552360
N	-0.049916	-1.306010	0.749065
N	-1.903349	0.169436	1.224989
C	-1.208510	-0.618139	0.453498
C	0.731046	-1.168218	1.936864
C	-1.504357	-0.918705	-0.867514
C	0.351298	-1.996937	-0.369496
C	-2.595917	-0.371782	-1.478856
C	-3.343379	0.479603	-0.659797
C	-2.979302	0.720774	0.656490
C	3.974889	-0.703569	-1.017059
C	0.552295	1.947474	-1.041664
H	0.112984	-1.345436	2.816102
H	1.529442	-1.905060	1.927326
H	-2.860101	-0.572848	-2.508163
H	-3.572170	1.381074	1.276528
H	4.526892	-1.626983	-0.864415
H	4.676069	0.097360	-1.250730
H	3.280167	-0.834699	-1.845094
H	-0.081150	1.673449	-1.880846
H	1.152964	2.813541	-1.318289
H	-0.077742	2.204564	-0.188372

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	1.725082
S2	P3	2.074874
S2	C12	1.837829
P3	O8	1.476767
P3	O6	1.600885
P3	O5	1.584215
O4	C14	1.363761
O4	C13	1.356567
O5	C18	1.436978
O6	C19	1.433358
O7	C14	1.195640
N9	C14	1.374602
N9	C11	1.379444
N9	C12	1.428200
N10	C17	1.335979
N10	C11	1.303178
C11	C13	1.386700
C12	H21	1.086491
C12	H20	1.089250
C13	C15	1.365418
C15	H22	1.081524
C15	C16	1.398003
C16	C17	1.386841
C17	H23	1.082560
C18	H25	1.089836
C18	H24	1.086601
C18	H26	1.088796
C19	H28	1.089677
C19	H29	1.091398
C19	H27	1.086540

Solvation input


CPCM Dielectric	-0.03410960Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
P	2.1200
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2034.60749272	Eh
Nuclear Repulsion	2044.62072794	Eh
Electronic Energy	-4079.22822066	Eh
One Electron Energy	-6866.35424036	Eh
Two Electron Energy	2787.12601970	Eh
Potential Energy	-4063.77599947	Eh
Kinetic Energy	2029.16850675	Eh
Virial Ratio	2.00268040
Dispersion correction	-0.017945879	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.43869	-14.21864	-1.77995
y	-1.01005	0.27328	-0.73677
z	-2.39324	1.55972	-0.83352
μ [Debye]			5.33524

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2034.60749272	Eh
Final Single Point Energy	-2034.6254386
CPCM Dielectric	-0.0341096	Eh
Nuclear Repulsion	2044.62072794	Eh
Dispersion correction	-0.017945879	Eh

Report data

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