Triazophos_CONF112_water

Title:	Triazophos_CONF112_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/390018
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_CONF112_water
S	3.656677	-1.147876	-1.372523
P	2.411766	-0.430611	-0.109165
O	0.930999	-0.345570	-0.772128
O	2.086409	-1.271334	1.194082
O	2.738050	1.016245	0.462254
N	-2.194298	0.418319	0.094674
N	-1.324831	-0.114970	-0.777109
N	-0.244212	0.676405	1.025966
C	-3.583693	0.419811	-0.165994
C	-0.195393	0.071721	-0.163532
C	3.119894	-1.669750	2.124008
C	3.375527	2.039814	-0.333400
C	-1.530480	0.881143	1.158041
C	-4.057754	-0.149128	-1.341085
C	-4.466470	0.982487	0.749368
C	-5.420959	-0.152628	-1.595660
C	-5.825621	0.970360	0.480420
C	2.686410	-2.945431	2.795224
C	2.488584	2.554395	-1.440303
C	-6.311435	0.403669	-0.689643
H	4.062593	-1.813940	1.591607
H	3.255688	-0.865391	2.847315
H	3.610684	2.829775	0.376833
H	4.314528	1.650119	-0.729969
H	-1.998135	1.357139	2.003858
H	-3.375588	-0.588585	-2.053973
H	-4.119781	1.430959	1.669856
H	1.740942	-2.820710	3.323118
H	2.584104	-3.759213	2.077610
H	3.440649	-3.235341	3.526484
H	1.525281	2.894941	-1.061284
H	2.979918	3.404869	-1.912841
H	2.317159	1.806423	-2.214851
H	-5.783572	-0.598307	-2.512223
H	-6.506680	1.409513	1.196887
H	-7.373784	0.396634	-0.892327

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	1.913203
P2	O5	1.589457
P2	O4	1.584653
P2	O3	1.624630
O3	C10	1.346581
O4	C11	1.446233
O5	C12	1.444692
N6	C13	1.336267
N6	C9	1.413637
N6	N7	1.341781
N7	C10	1.298830
N8	C13	1.309140
N8	C10	1.335265
C9	C15	1.390607
C9	C14	1.388980
C11	H22	1.090232
C11	C18	1.505258
C11	H21	1.092210
C12	H23	1.088011
C12	H24	1.091262
C12	C19	1.508872
C13	H25	1.077348
C14	H26	1.080131
C14	C16	1.386776
C15	C17	1.385558
C15	H27	1.081027
C16	H34	1.081760
C16	C20	1.386824
C17	H35	1.081675
C17	C20	1.387877
C18	H30	1.089801
C18	H28	1.090017
C18	H29	1.089806
C19	H31	1.089761
C19	H32	1.089957
C19	H33	1.090309
C20	H36	1.081534

Solvation input


CPCM Dielectric	-0.03391402Eh
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	-1596.59357598	Eh
Nuclear Repulsion	1873.95922127	Eh
Electronic Energy	-3470.55279725	Eh
One Electron Energy	-5916.02855712	Eh
Two Electron Energy	2445.47575987	Eh
Potential Energy	-3188.16361158	Eh
Kinetic Energy	1591.57003560	Eh
Virial Ratio	2.00315634
Dispersion correction	-0.014946045	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.34316	-0.31499	-1.65815
y	3.76856	-2.23205	1.53651
z	7.03968	-5.12267	1.91700
μ [Debye]			7.53385

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1596.59357598	Eh
Final Single Point Energy	-1596.60852202
CPCM Dielectric	-0.03391402	Eh
Nuclear Repulsion	1873.95922127	Eh
Dispersion correction	-0.014946045	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License