Triazophos_CONF107_water

Title:	Triazophos_CONF107_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/390023
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_CONF107_water
S	3.928778	-0.306420	-0.883248
P	2.259804	-0.127892	0.032243
O	1.117207	-1.001007	-0.754457
O	2.163468	-0.599016	1.544074
O	1.615475	1.309474	0.212836
N	-2.147127	-0.570584	-0.112553
N	-1.013913	-0.110540	-0.656494
N	-0.650987	-2.082484	0.350511
C	-3.356505	0.155580	-0.215038
C	-0.168875	-1.046942	-0.341080
C	3.078508	-1.560988	2.117408
C	1.435770	2.208233	-0.907790
C	-1.909679	-1.747539	0.478779
C	-4.479395	-0.255908	0.493472
C	-3.408493	1.282721	-1.025226
C	-5.658987	0.461621	0.374506
C	-4.593922	1.994660	-1.126819
C	2.832936	-2.964580	1.625771
C	2.539850	3.231595	-0.956557
C	-5.724261	1.588359	-0.433082
H	4.102136	-1.244412	1.911920
H	2.913387	-1.487954	3.190247
H	1.378541	1.650691	-1.844282
H	0.467458	2.678566	-0.748292
H	-2.662358	-2.335404	0.976940
H	-4.453293	-1.119627	1.143231
H	-2.536476	1.604312	-1.575833
H	3.509182	-3.638885	2.151431
H	1.813879	-3.291090	1.827491
H	3.032062	-3.066485	0.558742
H	2.330898	3.937282	-1.760538
H	2.603070	3.795498	-0.026298
H	3.507284	2.772895	-1.154323
H	-6.529866	0.137387	0.928071
H	-4.629320	2.872084	-1.758481
H	-6.646898	2.146541	-0.516639

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	1.911928
P2	O3	1.639132
P2	O5	1.585495
P2	O4	1.586465
O3	C10	1.351665
O4	C11	1.446167
O5	C12	1.447710
N6	C9	1.414359
N6	C13	1.338386
N6	N7	1.338539
N7	C10	1.300163
N8	C13	1.308796
N8	C10	1.335319
C9	C15	1.389084
C9	C14	1.390033
C11	H21	1.090990
C11	H22	1.087926
C11	C18	1.507343
C12	C19	1.506201
C12	H23	1.091396
C12	H24	1.088247
C13	H25	1.077161
C14	H26	1.081147
C14	C16	1.385799
C15	H27	1.080279
C15	C17	1.386514
C16	C20	1.387803
C16	H34	1.081662
C17	H35	1.081722
C17	C20	1.387090
C18	H30	1.090223
C18	H29	1.088934
C18	H28	1.090098
C19	H33	1.088782
C19	H31	1.089973
C19	H32	1.089663
C20	H36	1.081577

Solvation input


CPCM Dielectric	-0.03093166Eh
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	-1596.59243413	Eh
Nuclear Repulsion	1904.56065384	Eh
Electronic Energy	-3501.15308797	Eh
One Electron Energy	-5977.02963910	Eh
Two Electron Energy	2475.87655112	Eh
Potential Energy	-3188.16071812	Eh
Kinetic Energy	1591.56828399	Eh
Virial Ratio	2.00315673
Dispersion correction	-0.016036424	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.13393	0.35316	-2.78077
y	5.69938	-5.14570	0.55367
z	3.68647	-2.74037	0.94611
μ [Debye]			7.59754

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1596.59243413	Eh
Final Single Point Energy	-1596.60847055
CPCM Dielectric	-0.03093166	Eh
Nuclear Repulsion	1904.56065384	Eh
Dispersion correction	-0.016036424	Eh

Report data

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