Triazophos_CONF30_water

Title:	Triazophos_CONF30_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/390008
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_CONF30_water
S	1.388261	-2.094824	1.235589
P	1.958866	-0.341278	0.722300
O	1.111042	0.916051	1.339689
O	3.347861	0.180360	1.281846
O	2.021184	-0.016962	-0.833132
N	-2.065179	1.050054	0.268691
N	-0.855212	0.477713	0.173078
N	-0.839116	2.089012	1.739544
C	-3.136177	0.635991	-0.554511
C	-0.185756	1.138667	1.069456
C	4.472628	-0.692775	1.523441
C	1.396019	-0.820998	-1.861700
C	-2.030045	2.005817	1.200125
C	-2.865194	-0.078675	-1.714068
C	-4.444870	0.939282	-0.198645
C	-3.916385	-0.487027	-2.521120
C	-5.483446	0.536757	-1.023708
C	5.216463	-1.028880	0.256295
C	2.396414	-1.754686	-2.491147
C	-5.226577	-0.179023	-2.184771
H	5.105968	-0.139691	2.214175
H	4.127600	-1.594745	2.032127
H	0.552306	-1.371227	-1.446571
H	1.007583	-0.106635	-2.585926
H	-2.874712	2.626536	1.450263
H	-1.847435	-0.314993	-1.991492
H	-4.668731	1.471887	0.715898
H	6.114514	-1.590107	0.515891
H	4.624514	-1.649585	-0.416703
H	5.526418	-0.130186	-0.276595
H	2.751781	-2.499560	-1.779137
H	1.916593	-2.282796	-3.315818
H	3.253574	-1.215231	-2.893797
H	-3.702683	-1.046884	-3.421727
H	-6.500824	0.775393	-0.744433
H	-6.042068	-0.498264	-2.819507

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	1.914152
P2	O4	1.585719
P2	O5	1.590105
P2	O3	1.637330
O3	C10	1.343231
O4	C11	1.444242
O5	C12	1.447500
N6	C9	1.412850
N6	C13	1.335023
N6	N7	1.341915
N7	C10	1.299433
N8	C10	1.333811
N8	C13	1.310041
C9	C15	1.389713
C9	C14	1.388795
C11	C18	1.507288
C11	H21	1.088180
C11	H22	1.091492
C12	H24	1.088899
C12	C19	1.506243
C12	H23	1.089466
C13	H25	1.077647
C14	H26	1.081038
C14	C16	1.386754
C15	H27	1.081744
C15	C17	1.386144
C16	H34	1.081758
C16	C20	1.387300
C17	C20	1.387945
C17	H35	1.081665
C18	H30	1.089814
C18	H29	1.090231
C18	H28	1.090349
C19	H31	1.089991
C19	H32	1.090509
C19	H33	1.089891
C20	H36	1.081587

Solvation input


CPCM Dielectric	-0.03249246Eh
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	-1596.59376992	Eh
Nuclear Repulsion	1910.89089158	Eh
Electronic Energy	-3507.48466150	Eh
One Electron Energy	-5989.62079818	Eh
Two Electron Energy	2482.13613668	Eh
Potential Energy	-3188.16485551	Eh
Kinetic Energy	1591.57108559	Eh
Virial Ratio	2.00315580
Dispersion correction	-0.016468540	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.06128	-8.17812	-1.11684
y	-7.81149	7.74192	-0.06957
z	-14.68174	12.73503	-1.94672
μ [Debye]			5.70738

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1596.59376992	Eh
Final Single Point Energy	-1596.61023846
CPCM Dielectric	-0.03249246	Eh
Nuclear Repulsion	1910.89089158	Eh
Dispersion correction	-0.016468540	Eh

Report data

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