Triazophos_CONF29_gas

Title:	Triazophos_CONF29_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/390135
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_CONF29_gas
S	2.270216	-1.519861	-1.304495
P	2.090963	-0.651322	0.389423
O	0.572364	-0.508268	0.977496
O	2.664564	-1.384013	1.676716
O	2.699290	0.812630	0.524876
N	-2.306663	0.554691	-0.343986
N	-1.652179	-0.232469	0.525106
N	-0.204876	0.997496	-0.670324
C	-3.713314	0.573776	-0.395222
C	-0.407270	0.072274	0.284400
C	3.690319	-2.378073	1.599304
C	2.990322	1.658100	-0.598084
C	-1.424998	1.281526	-1.046055
C	-4.359036	0.908019	-1.578128
C	-4.442568	0.258842	0.743434
C	-5.743394	0.956807	-1.609227
C	-5.825724	0.297256	0.693734
C	5.059084	-1.779251	1.366972
C	4.453820	1.574936	-0.962217
C	-6.481658	0.652464	-0.476051
H	3.649039	-2.894436	2.557519
H	3.445794	-3.098462	0.815501
H	2.358986	1.394522	-1.446350
H	2.716376	2.664203	-0.281758
H	-1.706424	2.010303	-1.789046
H	-3.794592	1.105195	-2.480178
H	-3.926583	-0.017216	1.651923
H	5.814264	-2.563304	1.430228
H	5.134582	-1.329376	0.377224
H	5.294780	-1.021741	2.113502
H	4.677297	2.294532	-1.750512
H	5.092672	1.802517	-0.109278
H	4.706628	0.583426	-1.337050
H	-6.244484	1.217440	-2.531605
H	-6.393845	0.050328	1.580464
H	-7.562162	0.683741	-0.506353

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	1.912028
P2	O5	1.591089
P2	O4	1.588388
P2	O3	1.634759
O3	C10	1.333077
O4	C11	1.430497
O5	C12	1.435464
N6	N7	1.342867
N6	C9	1.407713
N6	C13	1.341090
N7	C10	1.304073
N8	C13	1.307878
N8	C10	1.344804
C9	C15	1.388356
C9	C14	1.388503
C11	H21	1.089271
C11	C18	1.511980
C11	H22	1.092291
C12	H24	1.089657
C12	C19	1.510409
C12	H23	1.089777
C13	H25	1.078124
C14	H26	1.082206
C14	C16	1.385566
C15	C17	1.384582
C15	H27	1.080648
C16	C20	1.386271
C16	H34	1.081574
C17	C20	1.387378
C17	H35	1.081677
C18	H30	1.089349
C18	H28	1.090430
C18	H29	1.089811
C19	H31	1.090490
C19	H33	1.089726
C19	H32	1.089693
C20	H36	1.081381

Total SCF energy

	Value	Units
Total Energy	-1596.57769087	Eh
Nuclear Repulsion	1873.98593830	Eh
Electronic Energy	-3470.56362917	Eh
One Electron Energy	-5915.08035971	Eh
Two Electron Energy	2444.51673054	Eh
Potential Energy	-3188.14058951	Eh
Kinetic Energy	1591.56289864	Eh
Virial Ratio	2.00315086
Dispersion correction	-0.015530292	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.89220	-11.53469	-0.64249
y	4.03517	-3.10924	0.92592
z	-1.35961	1.08311	-0.27650
μ [Debye]			2.94956

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1596.57769087	Eh
Final Single Point Energy	-1596.59322116
Nuclear Repulsion	1873.9859383	Eh
Dispersion correction	-0.015530292	Eh

Report data

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