Triazophos_CONF6_gas

Title:	Triazophos_CONF6_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/390118
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_CONF6_gas
S	1.630144	-2.122242	-0.254080
P	2.295026	-0.369448	0.120006
O	1.422927	0.549759	1.151600
O	3.703675	-0.273840	0.851257
O	2.490064	0.639296	-1.088594
N	-1.854610	0.749097	0.436004
N	-0.608393	0.491199	0.011402
N	-0.593244	1.058841	2.183372
C	-2.967041	0.563659	-0.404764
C	0.095978	0.689505	1.091941
C	4.146521	-1.256588	1.796240
C	2.507048	0.227766	-2.461673
C	-1.821319	1.082305	1.736705
C	-4.108289	1.332165	-0.221248
C	-2.914468	-0.402150	-1.400870
C	-5.216157	1.108821	-1.022934
C	-4.022917	-0.601963	-2.206233
C	3.382696	-1.217725	3.101744
C	1.141835	0.379925	-3.088490
C	-5.177705	0.143759	-2.017402
H	4.082497	-2.248305	1.342229
H	5.198894	-1.026035	1.957778
H	3.240940	0.871665	-2.946398
H	2.856823	-0.803612	-2.544888
H	-2.702899	1.306481	2.316385
H	-4.131996	2.114233	0.526508
H	-2.017166	-0.991501	-1.529797
H	3.851802	-1.903042	3.808705
H	3.387997	-0.221314	3.541792
H	2.347481	-1.534634	2.976924
H	1.200078	0.137085	-4.149992
H	0.422367	-0.289078	-2.620356
H	0.772512	1.400077	-2.991082
H	-6.106205	1.705799	-0.877681
H	-3.984643	-1.354377	-2.982390
H	-6.041250	-0.022662	-2.646715

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	1.911621
P2	O5	1.586291
P2	O3	1.633917
P2	O4	1.590019
O3	C10	1.335620
O4	C11	1.433492
O5	C12	1.433524
N6	C13	1.343115
N6	N7	1.341587
N6	C9	1.406691
N7	C10	1.305001
N8	C10	1.342631
N8	C13	1.306993
C9	C15	1.388444
C9	C14	1.388066
C11	H22	1.089375
C11	H21	1.092578
C11	C18	1.513037
C12	H23	1.090028
C12	C19	1.509920
C12	H24	1.092249
C13	H25	1.078641
C14	H26	1.082281
C14	C16	1.385624
C15	H27	1.081253
C15	C17	1.384628
C16	H34	1.081511
C16	C20	1.386286
C17	C20	1.387550
C17	H35	1.081671
C18	H28	1.090648
C18	H30	1.089808
C18	H29	1.089268
C19	H33	1.089311
C19	H31	1.090482
C19	H32	1.088278
C20	H36	1.081407

Total SCF energy

	Value	Units
Total Energy	-1596.57730916	Eh
Nuclear Repulsion	1923.58848853	Eh
Electronic Energy	-3520.16579769	Eh
One Electron Energy	-6014.24983983	Eh
Two Electron Energy	2494.08404214	Eh
Potential Energy	-3188.13805096	Eh
Kinetic Energy	1591.56074180	Eh
Virial Ratio	2.00315198
Dispersion correction	-0.016456231	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.90905	-0.06117	-0.97022
y	-1.77240	1.97585	0.20345
z	-5.51884	4.96872	-0.55012
μ [Debye]			2.88172

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1596.57730916	Eh
Final Single Point Energy	-1596.59376539
Nuclear Repulsion	1923.58848853	Eh
Dispersion correction	-0.016456231	Eh

Report data

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