Triazophos_CONF24_water

Title:	Triazophos_CONF24_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/390010
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_CONF24_water
S	1.508727	-2.515392	-0.190637
P	2.095510	-0.751006	0.252128
O	1.235199	0.025628	1.415081
O	3.522101	-0.723513	0.931347
O	2.151245	0.336540	-0.905323
N	-1.947226	0.624312	0.540414
N	-0.720647	0.228322	0.169288
N	-0.749824	0.751801	2.354943
C	-3.028971	0.617522	-0.367563
C	-0.067435	0.326448	1.289581
C	4.181567	0.475554	1.414970
C	1.666892	0.112266	-2.248548
C	-1.941888	0.927112	1.840597
C	-4.100770	1.478834	-0.172052
C	-3.010247	-0.261612	-1.442528
C	-5.172472	1.437694	-1.050708
C	-4.081448	-0.279284	-2.322038
C	4.229527	0.470413	2.920650
C	2.753422	-0.438660	-3.134183
C	-5.167874	0.561910	-2.127224
H	5.183379	0.448035	0.989729
H	3.687790	1.372192	1.038800
H	0.803374	-0.552578	-2.223923
H	1.329404	1.087836	-2.593656
H	-2.818184	1.252225	2.378021
H	-4.103692	2.187158	0.646020
H	-2.174494	-0.931595	-1.589285
H	4.721109	-0.424549	3.301642
H	4.802805	1.334014	3.258108
H	3.234873	0.538013	3.360105
H	3.075721	-1.426505	-2.804537
H	2.368155	-0.535259	-4.149749
H	3.620200	0.221214	-3.165862
H	-6.008608	2.106149	-0.896212
H	-4.067210	-0.964462	-3.158925
H	-6.003876	0.538874	-2.813143

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	1.911390
P2	O3	1.641875
P2	O4	1.580271
P2	O5	1.589200
O3	C10	1.342795
O4	C11	1.451395
O5	C12	1.445389
N6	C9	1.412317
N6	C13	1.334988
N6	N7	1.341282
N7	C10	1.300527
N8	C13	1.310077
N8	C10	1.334757
C9	C14	1.388825
C9	C15	1.388804
C11	C18	1.506452
C11	H22	1.090541
C11	H21	1.088676
C12	C19	1.506126
C12	H24	1.088455
C12	H23	1.090086
C13	H25	1.078155
C14	H26	1.082115
C14	C16	1.386461
C15	H27	1.081156
C15	C17	1.386117
C16	H34	1.081584
C16	C20	1.387770
C17	C20	1.387761
C17	H35	1.081689
C18	H29	1.090107
C18	H30	1.089508
C18	H28	1.089846
C19	H33	1.089835
C19	H31	1.090129
C19	H32	1.090475
C20	H36	1.081626

Solvation input


CPCM Dielectric	-0.03175367Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1596.59393507	Eh
Nuclear Repulsion	1909.18853636	Eh
Electronic Energy	-3505.78247143	Eh
One Electron Energy	-5986.28364008	Eh
Two Electron Energy	2480.50116865	Eh
Potential Energy	-3188.15792270	Eh
Kinetic Energy	1591.56398764	Eh
Virial Ratio	2.00316038
Dispersion correction	-0.015923457	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.50428	-5.88312	-1.37884
y	7.32130	-5.04618	2.27512
z	-7.82819	6.72078	-1.10741
μ [Debye]			7.32450

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1596.59393507	Eh
Final Single Point Energy	-1596.60985852
CPCM Dielectric	-0.03175367	Eh
Nuclear Repulsion	1909.18853636	Eh
Dispersion correction	-0.015923457	Eh

Report data

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