Triazophos_CONF105_octanol

Title:	Triazophos_CONF105_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/390100
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_CONF105_octanol
S	3.769144	-0.551911	-1.450709
P	2.168777	-0.341572	-0.426727
O	1.083758	0.590748	-1.208768
O	1.287996	-1.628635	-0.133649
O	2.295685	0.316088	1.017709
N	-2.086263	0.874319	-0.133081
N	-1.136889	0.135971	-0.722104
N	-0.309322	2.124959	-0.104933
C	-3.391255	0.367511	0.059351
C	-0.106838	0.930639	-0.672081
C	1.865776	-2.925340	0.121572
C	3.341643	1.243839	1.377129
C	-1.572861	2.057315	0.232200
C	-3.612299	-1.000391	-0.040377
C	-4.438746	1.232893	0.352800
C	-4.889722	-1.499251	0.164391
C	-5.706720	0.716873	0.570640
C	2.557719	-3.006660	1.459803
C	3.152803	2.613818	0.773748
C	-5.939472	-0.647950	0.477516
H	1.022461	-3.612473	0.077423
H	2.548218	-3.178635	-0.692455
H	3.302742	1.290304	2.464649
H	4.307168	0.819237	1.093255
H	-2.133643	2.824359	0.741369
H	-2.797905	-1.672549	-0.271621
H	-4.287946	2.302920	0.405318
H	2.857227	-4.040695	1.635146
H	3.460794	-2.396254	1.498198
H	1.896831	-2.708178	2.273593
H	3.935118	3.270988	1.156213
H	3.238317	2.602295	-0.313937
H	2.189698	3.046431	1.043278
H	-5.058872	-2.565084	0.084710
H	-6.517867	1.393483	0.805422
H	-6.932580	-1.043669	0.644228

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	1.911532
P2	O3	1.630360
P2	O5	1.592174
P2	O4	1.586884
O3	C10	1.349473
O4	C11	1.442363
O5	C12	1.443583
N6	C13	1.340333
N6	N7	1.339185
N6	C9	1.413113
N7	C10	1.301923
N8	C10	1.337556
N8	C13	1.309490
C9	C14	1.389231
C9	C15	1.390049
C11	C18	1.508728
C11	H22	1.092028
C11	H21	1.088706
C12	H24	1.092296
C12	H23	1.089207
C12	C19	1.508831
C13	H25	1.078001
C14	H26	1.080975
C14	C16	1.386579
C15	C17	1.386178
C15	H27	1.081876
C16	H34	1.082109
C16	C20	1.387348
C17	H35	1.082074
C17	C20	1.387655
C18	H28	1.090724
C18	H30	1.090009
C18	H29	1.090694
C19	H32	1.091102
C19	H33	1.089666
C19	H31	1.090949
C20	H36	1.081966

Solvation input


CPCM Dielectric	-0.02783801Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1596.60091811	Eh
Nuclear Repulsion	1902.45281923	Eh
Electronic Energy	-3499.05373735	Eh
One Electron Energy	-5972.88438295	Eh
Two Electron Energy	2473.83064561	Eh
Potential Energy	-3188.12396731	Eh
Kinetic Energy	1591.52304920	Eh
Virial Ratio	2.00319057
Dispersion correction	-0.015872445	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.54177	-1.48513	-2.02690
y	-3.17610	3.10817	-0.06793
z	12.59464	-10.42413	2.17051
μ [Debye]			7.55048

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1596.60091811	Eh
Final Single Point Energy	-1596.61679056
CPCM Dielectric	-0.02783801	Eh
Nuclear Repulsion	1902.45281923	Eh
Dispersion correction	-0.015872445	Eh

Report data

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