Triazophos_CONF26_gas

Title:	Triazophos_CONF26_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/390137
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C12H16N3O3PS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

36
Triazophos_CONF26_gas
S	2.248935	-1.218603	-1.570043
P	2.188349	-0.631823	0.247260
O	0.704076	-0.593786	0.934226
O	2.835332	-1.551478	1.368914
O	2.817901	0.792807	0.572136
N	-2.217357	0.606070	-0.166987
N	-1.529425	-0.341370	0.490283
N	-0.139274	1.224493	-0.312204
C	-3.622324	0.558459	-0.248483
C	-0.301146	0.078376	0.373335
C	3.920289	-2.439409	1.082380
C	3.025835	1.819715	-0.409533
C	-1.367271	1.530546	-0.639086
C	-4.327549	-0.270672	0.613519
C	-4.294937	1.337243	-1.181747
C	-5.710371	-0.302428	0.545063
C	-5.678607	1.304836	-1.229221
C	5.218364	-1.712643	0.809861
C	2.805514	3.158681	0.249384
C	-6.393350	0.487411	-0.367301
H	4.004601	-3.066123	1.969256
H	3.654039	-3.080445	0.238691
H	4.047923	1.723897	-0.782451
H	2.346729	1.686075	-1.250799
H	-1.672600	2.406930	-1.186583
H	-3.793739	-0.883954	1.324815
H	-3.756337	1.957222	-1.885820
H	6.026595	-2.438907	0.718155
H	5.174253	-1.152455	-0.124199
H	5.469635	-1.027398	1.618568
H	3.000348	3.954814	-0.469662
H	1.776095	3.252613	0.591077
H	3.472385	3.304530	1.098934
H	-6.256544	-0.950475	1.217174
H	-6.197128	1.915768	-1.955569
H	-7.473434	0.461219	-0.411787

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	P2	1.910647
P2	O5	1.591053
P2	O4	1.588225
P2	O3	1.635981
O3	C10	1.332994
O4	C11	1.430963
O5	C12	1.435775
N6	C9	1.408134
N6	C13	1.341708
N6	N7	1.342720
N7	C10	1.303278
N8	C13	1.307095
N8	C10	1.345270
C9	C15	1.389206
C9	C14	1.388470
C11	C18	1.512433
C11	H21	1.089233
C11	H22	1.092533
C12	H23	1.092205
C12	H24	1.089391
C12	C19	1.508490
C13	H25	1.077510
C14	C16	1.384880
C14	H26	1.080282
C15	H27	1.081750
C15	C17	1.384863
C16	H34	1.081667
C16	C20	1.386620
C17	H35	1.081519
C17	C20	1.386343
C18	H30	1.089360
C18	H29	1.090057
C18	H28	1.090462
C19	H32	1.088706
C19	H33	1.089828
C19	H31	1.090328
C20	H36	1.081317

Total SCF energy

	Value	Units
Total Energy	-1596.57777969	Eh
Nuclear Repulsion	1878.47466745	Eh
Electronic Energy	-3475.05244714	Eh
One Electron Energy	-5923.99991713	Eh
Two Electron Energy	2448.94746999	Eh
Potential Energy	-3188.14267685	Eh
Kinetic Energy	1591.56489716	Eh
Virial Ratio	2.00314966
Dispersion correction	-0.015333012	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.44065	-8.09598	-0.65533
y	7.45857	-6.47397	0.98460
z	0.56152	-0.65114	-0.08962
μ [Debye]			3.01492

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1596.57777969	Eh
Final Single Point Energy	-1596.5931127
Nuclear Repulsion	1878.47466745	Eh
Dispersion correction	-0.015333012	Eh

Report data

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