Azamethiphos_CONF34_gas

Title:	Azamethiphos_CONF34_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/387626
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_CONF34_gas
Cl	-4.815761	1.309730	-1.102159
S	1.420851	0.547722	2.145599
P	2.448426	0.916053	0.377089
O	-0.660014	-1.729771	-1.351191
O	3.266215	-0.430134	0.180101
O	1.360462	0.790288	-0.807018
O	1.248989	-2.669408	-0.598508
O	3.147556	2.206039	0.437376
N	-0.064348	-1.299347	0.741976
N	-1.889954	0.174922	1.305670
C	-1.225516	-0.600843	0.497666
C	0.777122	-1.149626	1.888034
C	-1.571114	-0.886769	-0.817600
C	0.305379	-1.972886	-0.407537
C	-2.683947	-0.322865	-1.374605
C	-3.398384	0.524484	-0.519858
C	-2.982520	0.739727	0.785559
C	3.934953	-0.743758	-1.042489
C	0.549105	1.925935	-1.099235
H	0.210880	-1.360061	2.794524
H	1.596771	-1.858520	1.808379
H	-2.994425	-0.506648	-2.393358
H	-3.549597	1.392418	1.436538
H	4.665032	0.025359	-1.295288
H	3.226682	-0.865039	-1.860595
H	4.448217	-1.687465	-0.881073
H	-0.071720	1.660868	-1.951241
H	1.158899	2.793279	-1.349323
H	-0.097013	2.176679	-0.254285

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	1.721814
S2	P3	2.078270
S2	C12	1.833499
P3	O8	1.468496
P3	O6	1.612945
P3	O5	1.587389
O4	C14	1.371704
O4	C13	1.351101
O5	C18	1.428390
O6	C19	1.425968
O7	C14	1.188281
N9	C14	1.382654
N9	C11	1.376919
N9	C12	1.429663
N10	C17	1.335373
N10	C11	1.302367
C11	C13	1.389646
C12	H21	1.086600
C12	H20	1.089329
C13	C15	1.366250
C15	H22	1.080755
C15	C16	1.399647
C16	C17	1.386862
C17	H23	1.082292
C18	H24	1.090167
C18	H26	1.086314
C18	H25	1.088878
C19	H28	1.089348
C19	H29	1.092832
C19	H27	1.087014

Total SCF energy

	Value	Units
Total Energy	-2034.58331992	Eh
Nuclear Repulsion	2045.51103478	Eh
Electronic Energy	-4080.09435470	Eh
One Electron Energy	-6868.18799807	Eh
Two Electron Energy	2788.09364337	Eh
Potential Energy	-4063.81916312	Eh
Kinetic Energy	2029.23584319	Eh
Virial Ratio	2.00263522
Dispersion correction	-0.017960118	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.62904	-13.68174	-1.05270
y	-1.39032	0.83078	-0.55953
z	-2.79198	2.27486	-0.51712
μ [Debye]			3.30303

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2034.58331992	Eh
Final Single Point Energy	-2034.60128004
Nuclear Repulsion	2045.51103478	Eh
Dispersion correction	-0.017960118	Eh

Report data

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