Triazophos_CONF106_water

Title:	Triazophos_CONF106_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/390024
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_CONF106_water
S	1.472594	-1.057724	-1.896602
P	2.075726	-0.046295	-0.390628
O	0.976250	0.965708	0.277836
O	2.558505	-0.989549	0.794725
O	3.183550	1.074183	-0.601362
N	-2.278765	0.212817	0.410575
N	-1.251694	0.745683	-0.259737
N	-0.563779	-0.087727	1.710527
C	-3.579988	0.173409	-0.138885
C	-0.269194	0.530219	0.564174
C	3.200190	-0.484503	1.993927
C	4.261931	0.916970	-1.549461
C	-1.851800	-0.280652	1.576008
C	-4.682596	0.292912	0.695478
C	-3.733194	0.008889	-1.508801
C	-5.954890	0.231049	0.146316
C	-5.010087	-0.035567	-2.045420
C	2.994449	-1.487258	3.099198
C	5.257604	-0.138962	-1.137363
C	-6.123001	0.071024	-1.221975
H	4.260773	-0.350573	1.779241
H	2.782905	0.484374	2.272777
H	3.841019	0.700822	-2.532976
H	4.731153	1.897662	-1.591906
H	-2.497769	-0.777238	2.282749
H	-4.556822	0.446577	1.759619
H	-2.867126	-0.092076	-2.148297
H	3.404286	-2.462930	2.838627
H	3.510263	-1.137298	3.993287
H	1.939709	-1.604109	3.345541
H	5.663965	0.056235	-0.145063
H	4.828205	-1.141258	-1.151401
H	6.086789	-0.130028	-1.845089
H	-6.816550	0.324741	0.793217
H	-5.132380	-0.163299	-3.112575
H	-7.117316	0.033201	-1.645958

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	1.911731
P2	O5	1.589702
P2	O4	1.589926
P2	O3	1.637022
O3	C10	1.350100
O4	C11	1.450833
O5	C12	1.444477
N6	C9	1.413025
N6	N7	1.337213
N6	C13	1.335681
N7	C10	1.300215
N8	C13	1.309318
N8	C10	1.335201
C9	C14	1.387871
C9	C15	1.388239
C11	H21	1.090350
C11	C18	1.506476
C11	H22	1.091149
C12	C19	1.508702
C12	H24	1.087992
C12	H23	1.091416
C13	H25	1.078590
C14	H26	1.082510
C14	C16	1.387133
C15	C17	1.385782
C15	H27	1.081306
C16	H34	1.081535
C16	C20	1.387836
C17	H35	1.081707
C17	C20	1.388525
C18	H28	1.089862
C18	H29	1.089923
C18	H30	1.089411
C19	H33	1.090185
C19	H31	1.089904
C19	H32	1.090494
C20	H36	1.081598

Solvation input


CPCM Dielectric	-0.03502456Eh
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	-1596.59466816	Eh
Nuclear Repulsion	1882.53888737	Eh
Electronic Energy	-3479.13355554	Eh
One Electron Energy	-5933.49466923	Eh
Two Electron Energy	2454.36111369	Eh
Potential Energy	-3188.15054006	Eh
Kinetic Energy	1591.55587189	Eh
Virial Ratio	2.00316596
Dispersion correction	-0.015798231	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.04849	-10.40809	-0.35960
y	-3.00632	3.18286	0.17654
z	6.30567	-4.95056	1.35511
μ [Debye]			3.59177

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1596.59466816	Eh
Final Single Point Energy	-1596.61046639
CPCM Dielectric	-0.03502456	Eh
Nuclear Repulsion	1882.53888737	Eh
Dispersion correction	-0.015798231	Eh

Report data

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