Triazophos_CONF37_water

Title:	Triazophos_CONF37_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/390003
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_CONF37_water
S	1.323080	-2.600784	0.600457
P	2.004398	-0.813926	0.572445
O	1.188010	0.249574	1.520008
O	3.440189	-0.672153	1.219385
O	2.072451	-0.048645	-0.817337
N	-1.962182	0.766297	0.492635
N	-0.746785	0.265492	0.228194
N	-0.784052	1.202864	2.270764
C	-3.027840	0.630415	-0.423656
C	-0.104338	0.556673	1.320963
C	4.413103	0.358880	0.916900
C	1.641157	-0.607250	-2.077772
C	-1.962544	1.315649	1.708997
C	-4.035914	1.584779	-0.454865
C	-3.052930	-0.461411	-1.281615
C	-5.090716	1.426690	-1.340962
C	-4.106196	-0.597944	-2.172433
C	3.998588	1.737618	1.366368
C	2.765907	-1.341711	-2.760574
C	-5.129371	0.339688	-2.202948
H	5.306616	0.037752	1.448415
H	4.635141	0.337392	-0.150480
H	0.783093	-1.260214	-1.916175
H	1.308087	0.246633	-2.665196
H	-2.834461	1.767218	2.154429
H	-3.998878	2.451506	0.192161
H	-2.264614	-1.201213	-1.251402
H	3.171488	2.140881	0.782866
H	3.728716	1.753830	2.422068
H	4.848525	2.407489	1.231915
H	3.628696	-0.695460	-2.922597
H	3.083157	-2.212332	-2.185869
H	2.421638	-1.692055	-3.733964
H	-5.877362	2.168844	-1.365165
H	-4.127459	-1.448367	-2.840704
H	-5.950663	0.225797	-2.897667

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	1.912548
P2	O3	1.641767
P2	O5	1.588011
P2	O4	1.581179
O3	C10	1.343165
O4	C11	1.449513
O5	C12	1.444559
N6	C9	1.411977
N6	C13	1.334663
N6	N7	1.340867
N7	C10	1.300642
N8	C13	1.310399
N8	C10	1.334802
C9	C14	1.388524
C9	C15	1.388815
C11	H22	1.090442
C11	C18	1.508232
C11	H21	1.088116
C12	C19	1.506889
C12	H24	1.088632
C12	H23	1.090298
C13	H25	1.078222
C14	H26	1.082234
C14	C16	1.386639
C15	H27	1.081509
C15	C17	1.386206
C16	H34	1.081753
C16	C20	1.387836
C17	H35	1.081784
C17	C20	1.388154
C18	H30	1.090503
C18	H29	1.089769
C18	H28	1.089583
C19	H32	1.090373
C19	H33	1.090298
C19	H31	1.090090
C20	H36	1.081724

Solvation input


CPCM Dielectric	-0.03337630Eh
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	-1596.59309936	Eh
Nuclear Repulsion	1918.30123677	Eh
Electronic Energy	-3514.89433613	Eh
One Electron Energy	-6004.57092104	Eh
Two Electron Energy	2489.67658491	Eh
Potential Energy	-3188.15447046	Eh
Kinetic Energy	1591.56137109	Eh
Virial Ratio	2.00316150
Dispersion correction	-0.016446983	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.34362	-6.35628	-1.01266
y	6.44613	-4.54673	1.89940
z	-13.64739	11.53636	-2.11103
μ [Debye]			7.66327

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1596.59309936	Eh
Final Single Point Energy	-1596.60954634
CPCM Dielectric	-0.0333763	Eh
Nuclear Repulsion	1918.30123677	Eh
Dispersion correction	-0.016446983	Eh

Report data

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