Triazophos_CONF22_gas

Title:	Triazophos_CONF22_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/390139
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_CONF22_gas
S	2.363905	-0.701902	-1.635528
P	2.292812	-0.292617	0.230326
O	0.797512	-0.456693	0.894518
O	3.093737	-1.214166	1.241863
O	2.792508	1.126519	0.724506
N	-2.226638	0.565698	-0.105847
N	-1.456893	-0.360944	0.488054
N	-0.205708	1.355398	-0.235843
C	-3.625500	0.420241	-0.170785
C	-0.267099	0.162158	0.381715
C	3.099028	-2.642524	1.105434
C	2.997011	2.236632	-0.165202
C	-1.459123	1.581612	-0.530007
C	-4.267078	-0.419368	0.730255
C	-4.354519	1.116527	-1.126975
C	-5.645238	-0.544535	0.677414
C	-5.733981	0.993581	-1.157671
C	4.433504	-3.108004	0.573958
C	4.431165	2.292333	-0.634440
C	-6.385583	0.164622	-0.257197
H	2.905391	-3.039816	2.101882
H	2.289346	-2.976805	0.452303
H	2.306850	2.176197	-1.006792
H	2.733085	3.118797	0.416940
H	-1.845002	2.462878	-1.016143
H	-3.687761	-0.967613	1.459241
H	-3.859254	1.737204	-1.862144
H	4.464203	-4.197684	0.557354
H	4.593943	-2.748317	-0.441509
H	5.251861	-2.757776	1.202152
H	4.674074	1.429065	-1.252981
H	4.583479	3.188984	-1.236158
H	5.124834	2.329102	0.204885
H	-6.143119	-1.200053	1.379492
H	-6.298176	1.539274	-1.902166
H	-7.462019	0.065871	-0.289101

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	1.911539
P2	O5	1.583621
P2	O4	1.585541
P2	O3	1.644383
O3	C10	1.333919
O4	C11	1.434868
O5	C12	1.437273
N6	C9	1.407903
N6	C13	1.342040
N6	N7	1.343090
N7	C10	1.304053
N8	C13	1.307193
N8	C10	1.344979
C9	C15	1.389454
C9	C14	1.388682
C11	H22	1.092661
C11	H21	1.090066
C11	C18	1.509955
C12	H24	1.089386
C12	C19	1.509995
C12	H23	1.090068
C13	H25	1.077896
C14	C16	1.384841
C14	H26	1.080556
C15	H27	1.082128
C15	C17	1.385270
C16	H34	1.081898
C16	C20	1.387268
C17	H35	1.081836
C17	C20	1.386583
C18	H28	1.090239
C18	H29	1.089169
C18	H30	1.089493
C19	H32	1.090526
C19	H31	1.089417
C19	H33	1.089493
C20	H36	1.081427

Total SCF energy

	Value	Units
Total Energy	-1596.57869320	Eh
Nuclear Repulsion	1872.37808841	Eh
Electronic Energy	-3468.95678161	Eh
One Electron Energy	-5911.87887518	Eh
Two Electron Energy	2442.92209357	Eh
Potential Energy	-3188.13461891	Eh
Kinetic Energy	1591.55592571	Eh
Virial Ratio	2.00315589
Dispersion correction	-0.014952675	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.65991	-7.76790	-1.10799
y	0.03425	0.52864	0.56289
z	-1.01850	1.04270	0.02420
μ [Debye]			3.15947

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1596.5786932	Eh
Final Single Point Energy	-1596.59364588
Nuclear Repulsion	1872.37808841	Eh
Dispersion correction	-0.014952675	Eh

Report data

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