Triazophos_CONF25_gas

Title:	Triazophos_CONF25_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/390138
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_CONF25_gas
S	2.694793	-0.310532	-2.037419
P	2.314682	0.345000	-0.285227
O	0.825146	0.963234	-0.026943
O	2.523150	-0.665722	0.928834
O	3.077483	1.655405	0.193987
N	-2.283994	-0.258268	-0.114823
N	-1.451241	0.795109	-0.091496
N	-0.290031	-1.123550	-0.081109
C	-3.680669	-0.075358	-0.099022
C	-0.280745	0.221717	-0.071460
C	2.649501	-2.085438	0.756763
C	4.418855	1.925086	-0.224560
C	-1.570052	-1.393769	-0.105823
C	-4.528685	-1.118485	-0.449943
C	-4.199441	1.158171	0.273379
C	-5.900186	-0.929079	-0.403353
C	-5.572554	1.336160	0.302540
C	2.121928	-2.766429	1.995765
C	5.426394	0.953169	0.350802
C	-6.428890	0.296791	-0.028132
H	2.098168	-2.410307	-0.125229
H	3.705569	-2.316613	0.598073
H	4.465774	1.925179	-1.316223
H	4.616668	2.938123	0.123029
H	-2.004209	-2.380108	-0.098889
H	-4.136880	-2.072402	-0.777769
H	-3.530139	1.965567	0.532524
H	2.655835	-2.449837	2.891454
H	1.061501	-2.556905	2.128440
H	2.245250	-3.845283	1.896378
H	6.434074	1.291680	0.107916
H	5.343801	0.886430	1.435019
H	5.308126	-0.044985	-0.071836
H	-6.556569	-1.744469	-0.675854
H	-5.973542	2.298687	0.591174
H	-7.500157	0.442268	0.000289

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	1.909027
P2	O5	1.590180
P2	O4	1.593412
P2	O3	1.633292
O3	C10	1.332225
O4	C11	1.435676
O5	C12	1.430800
N6	C13	1.341326
N6	C9	1.408690
N6	N7	1.342991
N7	C10	1.303549
N8	C10	1.345334
N8	C13	1.308466
C9	C14	1.389385
C9	C15	1.389029
C11	H21	1.089687
C11	H22	1.092659
C11	C18	1.509042
C12	H24	1.089124
C12	H23	1.092671
C12	C19	1.513539
C13	H25	1.077685
C14	H26	1.082099
C14	C16	1.385302
C15	C17	1.384908
C15	H27	1.080282
C16	H34	1.081645
C16	C20	1.386750
C17	H35	1.081924
C17	C20	1.386702
C18	H29	1.089040
C18	H30	1.090418
C18	H28	1.089746
C19	H33	1.090377
C19	H32	1.089405
C19	H31	1.090414
C20	H36	1.081473

Total SCF energy

	Value	Units
Total Energy	-1596.57750423	Eh
Nuclear Repulsion	1877.40759353	Eh
Electronic Energy	-3473.98509776	Eh
One Electron Energy	-5921.80671815	Eh
Two Electron Energy	2447.82162039	Eh
Potential Energy	-3188.12731163	Eh
Kinetic Energy	1591.54980740	Eh
Virial Ratio	2.00315899
Dispersion correction	-0.015417915	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.55677	-6.41046	-0.85370
y	-7.20904	6.40459	-0.80446
z	8.28287	-7.53943	0.74344
μ [Debye]			3.52994

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1596.57750423	Eh
Final Single Point Energy	-1596.59292215
Nuclear Repulsion	1877.40759353	Eh
Dispersion correction	-0.015417915	Eh

Report data

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