Triazophos_CONF36_gas

Title:	Triazophos_CONF36_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/390129
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_CONF36_gas
S	1.562411	-2.350927	0.327853
P	2.155326	-0.534150	0.302635
O	1.305416	0.519549	1.219132
O	3.599354	-0.234500	0.894295
O	2.219288	0.227350	-1.085594
N	-1.906735	0.860799	0.292779
N	-0.701581	0.320952	0.054191
N	-0.641564	1.573337	1.915308
C	-3.005313	0.578740	-0.538956
C	0.007736	0.781715	1.047675
C	4.038587	-0.812783	2.131715
C	2.187557	-0.439348	-2.355913
C	-1.848148	1.599281	1.412577
C	-4.007250	1.524263	-0.708935
C	-3.072709	-0.649944	-1.182456
C	-5.097579	1.224514	-1.510188
C	-4.159795	-0.929375	-1.993025
C	5.108797	-1.845063	1.867719
C	0.791594	-0.458269	-2.929978
C	-5.177418	0.000178	-2.155592
H	4.417145	0.011657	2.736499
H	3.202123	-1.262298	2.672436
H	2.870601	0.123533	-2.992057
H	2.577270	-1.455092	-2.259650
H	-2.698797	2.112599	1.832311
H	-3.931596	2.498158	-0.242935
H	-2.281308	-1.373076	-1.041480
H	5.489015	-2.233249	2.813002
H	4.707192	-2.680199	1.295075
H	5.946583	-1.415325	1.319314
H	0.126172	-1.062911	-2.317679
H	0.374723	0.545549	-2.997235
H	0.820862	-0.883702	-3.933906
H	-5.877840	1.961634	-1.643361
H	-4.213713	-1.885741	-2.495378
H	-6.024643	-0.226085	-2.788420

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	1.911246
P2	O4	1.589046
P2	O3	1.634807
P2	O5	1.584662
O3	C10	1.334954
O4	C11	1.434763
O5	C12	1.434992
N6	C13	1.342660
N6	N7	1.341922
N6	C9	1.406490
N7	C10	1.304777
N8	C10	1.342029
N8	C13	1.307385
C9	C15	1.388632
C9	C14	1.388087
C11	H21	1.090308
C11	C18	1.510181
C11	H22	1.092756
C12	C19	1.509510
C12	H23	1.089983
C12	H24	1.092190
C13	H25	1.078553
C14	H26	1.082290
C14	C16	1.385884
C15	C17	1.384507
C15	H27	1.081254
C16	H34	1.081614
C16	C20	1.386333
C17	H35	1.081620
C17	C20	1.387823
C18	H30	1.089637
C18	H28	1.090327
C18	H29	1.089339
C19	H32	1.089016
C19	H33	1.090743
C19	H31	1.087791
C20	H36	1.081414

Total SCF energy

	Value	Units
Total Energy	-1596.57731483	Eh
Nuclear Repulsion	1914.66884708	Eh
Electronic Energy	-3511.24616191	Eh
One Electron Energy	-5996.36515063	Eh
Two Electron Energy	2485.11898872	Eh
Potential Energy	-3188.14324802	Eh
Kinetic Energy	1591.56593319	Eh
Virial Ratio	2.00314871
Dispersion correction	-0.016324586	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.38172	-3.31224	-0.93052
y	-4.15431	4.44783	0.29353
z	-8.53821	7.77600	-0.76221
μ [Debye]			3.14710

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1596.57731483	Eh
Final Single Point Energy	-1596.59363941
Nuclear Repulsion	1914.66884708	Eh
Dispersion correction	-0.016324586	Eh

Report data

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