Prothiofos_CONF172_gas

Title:	Prothiofos_CONF172_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394434
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C11H15Cl2O2PS2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

33
Prothiofos_CONF172_gas
Cl	-1.077714	3.048795	-0.574375
Cl	-5.592547	0.308970	0.402797
S	1.615439	-1.988527	-1.135512
S	1.024743	-0.384753	1.824884
P	1.321876	-0.238147	-0.061116
O	0.103139	0.428119	-0.922601
O	2.525176	0.684821	-0.548802
C	2.516771	-2.993374	0.092935
C	3.959548	-2.569381	0.302597
C	4.680728	-3.515888	1.252512
C	-1.208508	0.359698	-0.572034
C	2.744432	1.976738	0.050084
C	-1.904511	1.550606	-0.401845
C	-1.873358	-0.846403	-0.421641
C	3.927248	1.924272	0.986221
C	-3.257591	1.540759	-0.107721
C	-3.223017	-0.868569	-0.117566
C	-3.906882	0.326285	0.035477
H	2.461557	-4.007514	-0.308496
H	1.952280	-2.975976	1.026497
H	4.472466	-2.533920	-0.660356
H	3.985304	-1.555592	0.706959
H	4.702955	-4.535055	0.863455
H	5.712543	-3.201520	1.406599
H	4.196480	-3.543982	2.229414
H	2.922369	2.659370	-0.780593
H	1.849620	2.320455	0.574088
H	-1.333751	-1.774409	-0.558726
H	4.133793	2.922323	1.373622
H	3.726725	1.268588	1.832603
H	4.821594	1.572212	0.472634
H	-3.791833	2.471837	0.014778
H	-3.737784	-1.811579	-0.002669

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C13	1.719863
Cl2	C18	1.725309
S3	P5	2.074689
S3	C8	1.825157
S4	P5	1.914883
P5	O6	1.634438
P5	O7	1.592997
O6	C11	1.359410
O7	C12	1.440759
C8	H20	1.091096
C8	C9	1.518333
C8	H19	1.092097
C9	H22	1.091760
C9	H21	1.091614
C9	C10	1.522601
C10	H23	1.091128
C10	H24	1.089593
C10	H25	1.090698
C11	C13	1.389837
C11	C14	1.385396
C12	H26	1.089804
C12	C15	1.509357
C12	H27	1.092433
C13	C16	1.384713
C14	H28	1.082203
C14	C17	1.383666
C15	H31	1.089758
C15	H29	1.090342
C15	H30	1.089263
C16	C18	1.384569
C16	H32	1.080429
C17	C18	1.385197
C17	H33	1.080488

Total SCF energy

	Value	Units
Total Energy	-2636.99362084	Eh
Nuclear Repulsion	2108.20127360	Eh
Electronic Energy	-4745.19489444	Eh
One Electron Energy	-7827.96660404	Eh
Two Electron Energy	3082.77170960	Eh
Potential Energy	-5268.05230665	Eh
Kinetic Energy	2631.05868580	Eh
Virial Ratio	2.00225572
Dispersion correction	-0.017743822	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	41.66907	-40.70479	0.96428
y	-16.24217	15.84362	-0.39855
z	7.56166	-7.67322	-0.11156
μ [Debye]			2.66722

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2636.99362084	Eh
Final Single Point Energy	-2637.01136467
Nuclear Repulsion	2108.2012736	Eh
Dispersion correction	-0.017743822	Eh

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