Cadusafos_CONF105_gas

Title:	Cadusafos_CONF105_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/387161
Program:	Orca 5.0.4 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C10H23O2PS2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

38
Cadusafos_CONF105_gas
S	1.523710	1.446736	-0.235638
S	-1.084178	-0.311128	-0.936747
P	-0.162048	0.646096	0.684754
O	-1.008215	1.962596	1.013119
O	0.053536	-0.199055	1.874435
C	2.418081	-0.112371	-0.671428
C	-2.064558	-1.677169	-0.169862
C	3.734636	-0.184126	0.092183
C	-1.188082	-2.849728	0.254512
C	2.596176	-0.165652	-2.177954
C	-2.992221	-1.195824	0.932740
C	3.577072	-0.286364	1.599966
C	-0.408038	-3.491380	-0.881928
C	-1.490286	2.870064	0.016667
C	-2.995399	2.797068	-0.086503
H	1.782165	-0.943921	-0.357165
H	-2.673484	-1.987875	-1.025724
H	4.354649	0.678353	-0.169168
H	4.270540	-1.063406	-0.280115
H	-0.516815	-2.526820	1.051107
H	-1.852050	-3.598754	0.698830
H	3.179311	0.680675	-2.542868
H	1.633417	-0.161290	-2.686687
H	3.124033	-1.079484	-2.457946
H	-3.658472	-2.009894	1.224356
H	-3.611344	-0.362426	0.603865
H	-2.437750	-0.888784	1.817372
H	2.966366	-1.145126	1.878728
H	3.094770	0.597862	2.013830
H	4.549195	-0.395000	2.080184
H	0.160128	-4.349393	-0.523317
H	0.297468	-2.793066	-1.332837
H	-1.071448	-3.845356	-1.673412
H	-1.032502	2.668278	-0.956096
H	-1.167489	3.865562	0.324089
H	-3.468808	2.981402	0.877128
H	-3.351462	3.552711	-0.787427
H	-3.315203	1.822679	-0.453605

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	P3	2.080847
S1	C6	1.849494
S2	C7	1.848060
S2	P3	2.096632
P3	O5	1.475160
P3	O4	1.599060
O4	C14	1.431366
C6	C8	1.523669
C6	C10	1.517952
C6	H16	1.092989
C7	C9	1.524204
C7	H17	1.095367
C7	C11	1.519205
C8	H18	1.093888
C8	H19	1.094958
C8	C12	1.519437
C9	C13	1.520422
C9	H21	1.095131
C9	H20	1.090611
C10	H22	1.090632
C10	H23	1.088914
C10	H24	1.091841
C11	H26	1.089047
C11	H27	1.088249
C11	H25	1.091623
C12	H30	1.089695
C12	H28	1.090019
C12	H29	1.088923
C13	H32	1.090275
C13	H31	1.089771
C13	H33	1.091723
C14	C15	1.510410
C14	H35	1.090744
C14	H34	1.093870
C15	H36	1.089348
C15	H37	1.090446
C15	H38	1.089253

Total SCF energy

	Value	Units
Total Energy	-1683.30506797	Eh
Nuclear Repulsion	1607.29239358	Eh
Electronic Energy	-3290.59746155	Eh
One Electron Energy	-5511.82545735	Eh
Two Electron Energy	2221.22799580	Eh
Potential Energy	-3361.87579789	Eh
Kinetic Energy	1678.57072991	Eh
Virial Ratio	2.00282046
Dispersion correction	-0.019450491	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.58316	-0.97086	-0.38770
y	-11.98100	11.88091	-0.10008
z	-4.11696	3.01824	-1.09872
μ [Debye]			2.97239

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1683.30506797	Eh
Final Single Point Energy	-1683.32451847
Nuclear Repulsion	1607.29239358	Eh
Dispersion correction	-0.019450491	Eh

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