Triazophos_CONF25_octanol

Title:	Triazophos_CONF25_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/390080
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_CONF25_octanol
S	2.699079	-0.308153	-2.086439
P	2.305900	0.341290	-0.329361
O	0.814279	0.969552	-0.097206
O	2.477831	-0.669551	0.884635
O	3.058079	1.654334	0.152089
N	-2.294468	-0.250114	-0.123485
N	-1.461178	0.803126	-0.088466
N	-0.302437	-1.112647	-0.192212
C	-3.694420	-0.067692	-0.083626
C	-0.297376	0.224334	-0.129404
C	2.685928	-2.089750	0.731324
C	4.431929	1.911517	-0.201444
C	-1.584971	-1.382793	-0.184325
C	-4.546194	-1.130715	-0.361443
C	-4.209232	1.183564	0.232220
C	-5.917149	-0.935658	-0.311098
C	-5.583375	1.364721	0.268251
C	2.171137	-2.784064	1.963962
C	5.397920	0.945750	0.439784
C	-6.443278	0.310036	0.000344
H	2.172130	-2.449946	-0.158537
H	3.754928	-2.262212	0.599365
H	4.530339	1.901222	-1.288649
H	4.615253	2.928076	0.141910
H	-2.019653	-2.368543	-0.208210
H	-4.164676	-2.107128	-0.627043
H	-3.547895	2.010372	0.448279
H	2.676093	-2.440816	2.866657
H	1.098239	-2.638706	2.085766
H	2.354782	-3.854674	1.867705
H	6.415176	1.276879	0.227736
H	5.277190	0.912120	1.522385
H	5.298343	-0.065534	0.042790
H	-6.575305	-1.766765	-0.527002
H	-5.979468	2.341701	0.512037
H	-7.514659	0.457088	0.031565

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	1.914077
P2	O5	1.587971
P2	O4	1.589071
P2	O3	1.635097
O3	C10	1.338717
O4	C11	1.443528
O5	C12	1.441732
N6	C13	1.337927
N6	C9	1.412350
N6	N7	1.343471
N7	C10	1.300427
N8	C10	1.338465
N8	C13	1.310700
C9	C14	1.390223
C9	C15	1.389400
C11	H21	1.088844
C11	H22	1.090833
C11	C18	1.505483
C12	H23	1.091698
C12	H24	1.088527
C12	C19	1.508979
C13	H25	1.077600
C14	H26	1.081426
C14	C16	1.385677
C15	C17	1.386501
C15	H27	1.080583
C16	H34	1.081907
C16	C20	1.387646
C17	H35	1.082040
C17	C20	1.386927
C18	H29	1.089530
C18	H30	1.090503
C18	H28	1.089797
C19	H33	1.090970
C19	H31	1.090606
C19	H32	1.089831
C20	H36	1.081876

Solvation input


CPCM Dielectric	-0.02653591Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1596.60186270	Eh
Nuclear Repulsion	1874.57829492	Eh
Electronic Energy	-3471.18015762	Eh
One Electron Energy	-5917.14483917	Eh
Two Electron Energy	2445.96468155	Eh
Potential Energy	-3188.14807193	Eh
Kinetic Energy	1591.54620923	Eh
Virial Ratio	2.00317657
Dispersion correction	-0.015356486	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.80943	-6.69392	-0.88448
y	-7.28463	5.92743	-1.35720
z	8.86987	-7.82797	1.04190
μ [Debye]			4.89575

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1596.6018627	Eh
Final Single Point Energy	-1596.61721918
CPCM Dielectric	-0.02653591	Eh
Nuclear Repulsion	1874.57829492	Eh
Dispersion correction	-0.015356486	Eh

Report data

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