Triazophos_CONF76_gas

Title:	Triazophos_CONF76_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/390113
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_CONF76_gas
S	2.346979	-0.618404	-1.791078
P	2.361616	0.018552	0.009101
O	0.950969	0.712012	0.491264
O	2.718364	-0.992969	1.173614
O	3.341291	1.204944	0.392923
N	-2.239673	-0.214048	0.109414
N	-1.308451	0.752936	0.112034
N	-0.371862	-1.241677	0.532331
C	-3.600398	0.086429	-0.090795
C	-0.219056	0.084899	0.368945
C	2.721587	-2.417733	0.994752
C	3.495695	2.347541	-0.461147
C	-1.658803	-1.396854	0.363175
C	-4.471078	-0.895401	-0.545310
C	-4.060519	1.370070	0.171255
C	-5.813480	-0.594877	-0.709531
C	-5.402118	1.659719	-0.011712
C	2.696497	-3.049454	2.364387
C	4.836173	2.300398	-1.155141
C	-6.285109	0.681550	-0.444708
H	1.853034	-2.722814	0.411753
H	3.620029	-2.700225	0.442604
H	2.687771	2.399762	-1.195307
H	3.410838	3.221670	0.184873
H	-2.199379	-2.326140	0.440572
H	-4.111216	-1.884677	-0.795627
H	-3.369838	2.128816	0.509851
H	2.727714	-4.134473	2.265444
H	3.552242	-2.742233	2.964864
H	1.784626	-2.784230	2.898097
H	4.980440	3.208879	-1.740563
H	5.651222	2.230731	-0.435447
H	4.892877	1.447927	-1.830894
H	-6.488830	-1.362123	-1.063178
H	-5.758635	2.660726	0.190922
H	-7.332208	0.913972	-0.582130

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	1.909600
P2	O5	1.585752
P2	O4	1.583204
P2	O3	1.644169
O3	C10	1.333113
O4	C11	1.435951
O5	C12	1.434853
N6	C9	1.407815
N6	C13	1.341952
N6	N7	1.342475
N7	C10	1.303479
N8	C10	1.345306
N8	C13	1.307253
C9	C15	1.388566
C9	C14	1.388761
C11	H22	1.091727
C11	H21	1.089654
C11	C18	1.508510
C12	H24	1.090250
C12	H23	1.092913
C12	C19	1.510209
C13	H25	1.077861
C14	H26	1.082047
C14	C16	1.385398
C15	H27	1.080455
C15	C17	1.384652
C16	H34	1.081587
C16	C20	1.386301
C17	C20	1.387074
C17	H35	1.081749
C18	H30	1.089357
C18	H28	1.089968
C18	H29	1.089613
C19	H33	1.089295
C19	H31	1.090353
C19	H32	1.089549
C20	H36	1.081352

Total SCF energy

	Value	Units
Total Energy	-1596.57907993	Eh
Nuclear Repulsion	1869.92553389	Eh
Electronic Energy	-3466.50461381	Eh
One Electron Energy	-5906.94897900	Eh
Two Electron Energy	2440.44436519	Eh
Potential Energy	-3188.14459055	Eh
Kinetic Energy	1591.56551063	Eh
Virial Ratio	2.00315009
Dispersion correction	-0.014782387	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.51790	-4.76584	-1.24793
y	-1.62018	1.34905	-0.27113
z	2.61693	-2.26469	0.35224
μ [Debye]			3.36720

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1596.57907993	Eh
Final Single Point Energy	-1596.59386231
Nuclear Repulsion	1869.92553389	Eh
Dispersion correction	-0.014782387	Eh

Report data

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