Triazophos_CONF58_gas

Title:	Triazophos_CONF58_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/390120
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_CONF58_gas
S	2.561774	-0.774488	-1.540673
P	2.325107	0.106602	0.140214
O	0.869493	0.799080	0.393248
O	2.504798	-0.729899	1.474613
O	3.234413	1.380369	0.425760
N	-2.298134	-0.206673	0.031219
N	-1.390254	0.782649	0.046779
N	-0.401461	-1.197665	0.415426
C	-3.668184	0.062221	-0.147505
C	-0.283294	0.133670	0.279224
C	3.244039	-1.958069	1.525801
C	3.761194	2.199379	-0.626238
C	-1.685443	-1.379995	0.255062
C	-4.520182	-0.937317	-0.599333
C	-4.158389	1.330102	0.135219
C	-5.872349	-0.671130	-0.739954
C	-5.510039	1.585688	-0.024264
C	2.329607	-3.152621	1.397268
C	5.195170	1.826027	-0.918941
C	-6.373708	0.589266	-0.454029
H	4.008051	-1.975094	0.744893
H	3.752380	-1.948742	2.489947
H	3.151582	2.110539	-1.528097
H	3.682570	3.226169	-0.269452
H	-2.201345	-2.324391	0.317903
H	-4.138943	-1.914437	-0.864655
H	-3.483446	2.103210	0.472704
H	2.912951	-4.066993	1.512571
H	1.554977	-3.141362	2.162409
H	1.846137	-3.171177	0.422698
H	5.813098	1.896613	-0.024445
H	5.259674	0.812198	-1.311541
H	5.607547	2.503509	-1.667206
H	-6.532367	-1.452778	-1.090658
H	-5.889931	2.574337	0.195322
H	-7.428721	0.794997	-0.572508

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	1.912515
P2	O5	1.590867
P2	O4	1.585132
P2	O3	1.631675
O3	C10	1.335923
O4	C11	1.434398
O5	C12	1.433519
N6	C9	1.407581
N6	C13	1.342453
N6	N7	1.342850
N7	C10	1.304057
N8	C10	1.343491
N8	C13	1.306740
C9	C14	1.388930
C9	C15	1.388437
C11	H22	1.089989
C11	H21	1.092621
C11	C18	1.509855
C12	H24	1.089851
C12	H23	1.092185
C12	C19	1.510415
C13	H25	1.077955
C14	H26	1.081898
C14	C16	1.385274
C15	H27	1.080343
C15	C17	1.384817
C16	H34	1.081476
C16	C20	1.386258
C17	C20	1.386895
C17	H35	1.081648
C18	H29	1.088861
C18	H30	1.088060
C18	H28	1.090716
C19	H32	1.089103
C19	H33	1.090384
C19	H31	1.089468
C20	H36	1.081395

Total SCF energy

	Value	Units
Total Energy	-1596.57694450	Eh
Nuclear Repulsion	1873.61728432	Eh
Electronic Energy	-3470.19422882	Eh
One Electron Energy	-5914.42237899	Eh
Two Electron Energy	2444.22815017	Eh
Potential Energy	-3188.14513400	Eh
Kinetic Energy	1591.56818950	Eh
Virial Ratio	2.00314706
Dispersion correction	-0.015075836	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.35393	-6.23970	-0.88576
y	-3.08134	2.79082	-0.29052
z	0.86015	-0.56763	0.29252
μ [Debye]			2.48336

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1596.5769445	Eh
Final Single Point Energy	-1596.59202034
Nuclear Repulsion	1873.61728432	Eh
Dispersion correction	-0.015075836	Eh

Report data

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