Cadusafos_CONF826_gas

Title:	Cadusafos_CONF826_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/387083
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_CONF826_gas
S	1.423834	-0.530731	0.369377
S	-1.777069	-0.862372	1.026931
P	-0.296863	0.562641	0.733706
O	-0.572699	1.222195	-0.713009
O	-0.242996	1.524270	1.853195
C	2.645885	0.859770	0.314987
C	-1.829300	-1.757510	-0.591221
C	3.531673	0.690767	-0.913035
C	-1.785646	-3.258686	-0.321162
C	3.414084	0.882725	1.624116
C	-3.075789	-1.343818	-1.353830
C	2.796650	0.871340	-2.231290
C	-0.469806	-3.753420	0.256037
C	-1.551887	2.268567	-0.807724
C	-0.927633	3.632444	-0.618497
H	2.082376	1.790219	0.215024
H	-0.940917	-1.473055	-1.159586
H	4.023845	-0.285737	-0.880497
H	4.333119	1.432663	-0.836536
H	-2.616318	-3.535629	0.334861
H	-1.976395	-3.762752	-1.274055
H	3.959202	-0.048322	1.782213
H	2.738380	1.030200	2.464708
H	4.137621	1.700750	1.620297
H	-3.121348	-1.867976	-2.310443
H	-3.083890	-0.274499	-1.557191
H	-3.980127	-1.586859	-0.795025
H	3.481261	0.779891	-3.073968
H	2.328810	1.855316	-2.287963
H	2.009758	0.128327	-2.354985
H	0.363535	-3.524732	-0.409767
H	-0.492558	-4.833546	0.399579
H	-0.256085	-3.294025	1.220703
H	-2.358902	2.108361	-0.086079
H	-1.984421	2.172924	-1.804415
H	-1.680442	4.406321	-0.773308
H	-0.528822	3.743842	0.388192
H	-0.124769	3.799467	-1.336996

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	2.070989
S1	C6	1.851988
S2	P3	2.075489
S2	C7	1.849977
P3	O5	1.476783
P3	O4	1.613717
O4	C14	1.436201
C6	C8	1.523555
C6	H16	1.092369
C6	C10	1.518050
C7	C11	1.518700
C7	C9	1.525899
C7	H17	1.092327
C8	C12	1.520086
C8	H18	1.094007
C8	H19	1.094796
C9	H20	1.094111
C9	C13	1.519656
C9	H21	1.094748
C10	H24	1.092101
C10	H23	1.088540
C10	H22	1.090411
C11	H26	1.088515
C11	H27	1.090486
C11	H25	1.091753
C12	H29	1.091006
C12	H28	1.089569
C12	H30	1.089297
C13	H32	1.089860
C13	H31	1.090894
C13	H33	1.089633
C14	H35	1.090700
C14	C15	1.511840
C14	H34	1.094400
C15	H37	1.088523
C15	H36	1.090676
C15	H38	1.090288

Total SCF energy

	Value	Units
Total Energy	-1683.30627895	Eh
Nuclear Repulsion	1592.22865919	Eh
Electronic Energy	-3275.53493814	Eh
One Electron Energy	-5481.63781274	Eh
Two Electron Energy	2206.10287460	Eh
Potential Energy	-3361.88172636	Eh
Kinetic Energy	1678.57544741	Eh
Virial Ratio	2.00281836
Dispersion correction	-0.018871031	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.74276	-5.69800	0.04477
y	-0.46783	0.29615	-0.17169
z	-13.74741	12.28287	-1.46454
μ [Debye]			3.74979

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1683.30627895	Eh
Final Single Point Energy	-1683.32514998
Nuclear Repulsion	1592.22865919	Eh
Dispersion correction	-0.018871031	Eh

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