Azamethiphos_CONF33_gas

Title:	Azamethiphos_CONF33_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/387627
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_CONF33_gas
Cl	-5.163566	0.128460	0.614165
S	1.451286	1.142329	-1.770738
P	2.403828	1.353883	0.064400
O	-0.488798	-2.002245	1.073377
O	1.380664	0.777703	1.169392
O	3.486794	0.191923	0.018037
O	1.633899	-2.459333	0.453522
O	2.826094	2.745055	0.271310
N	0.229115	-1.133628	-0.836232
N	-1.791984	0.031070	-1.450009
C	-1.072558	-0.719592	-0.665889
C	1.130853	-0.658881	-1.838846
C	-1.495423	-1.278847	0.533651
C	0.599901	-1.913331	0.241819
C	-2.764690	-1.053756	0.987163
C	-3.545259	-0.240784	0.156886
C	-3.035829	0.269845	-1.027704
C	0.350759	1.631678	1.659062
C	4.164462	-0.253067	1.195550
H	2.061381	-1.214887	-1.762350
H	0.701736	-0.818079	-2.827399
H	-3.144600	-1.465730	1.911315
H	-3.652983	0.894358	-1.660451
H	0.763756	2.532831	2.111301
H	-0.195487	1.067912	2.411596
H	-0.338143	1.918991	0.861101
H	5.002469	-0.858212	0.860654
H	3.507221	-0.863678	1.811477
H	4.546143	0.586876	1.777068

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	1.721732
S2	P3	2.078418
S2	C12	1.830758
P3	O6	1.589061
P3	O5	1.612407
P3	O8	1.468496
O4	C14	1.372829
O4	C13	1.352000
O5	C18	1.424694
O6	C19	1.429611
O7	C14	1.188313
N9	C14	1.381164
N9	C11	1.376516
N9	C12	1.429598
N10	C17	1.335105
N10	C11	1.302272
C11	C13	1.389416
C12	H20	1.086681
C12	H21	1.089368
C13	C15	1.366520
C15	H22	1.080792
C15	C16	1.399847
C16	C17	1.386908
C17	H23	1.082250
C18	H26	1.092647
C18	H25	1.087439
C18	H24	1.089570
C19	H27	1.086559
C19	H28	1.088199
C19	H29	1.090572

Total SCF energy

	Value	Units
Total Energy	-2034.58423960	Eh
Nuclear Repulsion	2029.47371046	Eh
Electronic Energy	-4064.05795006	Eh
One Electron Energy	-6836.11271626	Eh
Two Electron Energy	2772.05476620	Eh
Potential Energy	-4063.81456294	Eh
Kinetic Energy	2029.23032334	Eh
Virial Ratio	2.00263840
Dispersion correction	-0.017425986	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.57149	-14.50151	-0.93002
y	0.08569	-0.94590	-0.86021
z	4.28471	-3.96572	0.31900
μ [Debye]			3.32058

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2034.5842396	Eh
Final Single Point Energy	-2034.60166559
Nuclear Repulsion	2029.47371046	Eh
Dispersion correction	-0.017425986	Eh

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