Cadusafos_CONF912_gas

Title:	Cadusafos_CONF912_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/387072
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_CONF912_gas
S	1.573235	0.262740	-1.086270
S	-1.489250	-0.764514	-1.073550
P	-0.210567	0.524382	-0.061059
O	-0.739882	1.946666	-0.583581
O	-0.148225	0.353033	1.409640
C	2.848205	0.930862	0.071986
C	-1.018170	-2.363160	-0.273569
C	3.167416	-0.030016	1.211701
C	-1.759159	-2.585157	1.040194
C	2.524442	2.334664	0.555375
C	-1.250071	-3.458210	-1.303579
C	3.661815	-1.394901	0.761314
C	-3.270074	-2.705702	0.917535
C	-1.872647	2.555589	0.055849
C	-1.450229	3.453543	1.196154
H	3.713645	0.983224	-0.596925
H	0.053537	-2.300875	-0.067769
H	2.290141	-0.132470	1.851241
H	3.940324	0.449289	1.821775
H	-1.354932	-3.501093	1.484578
H	-1.503024	-1.777170	1.725343
H	2.256044	2.993688	-0.268484
H	3.397818	2.755855	1.056533
H	1.707257	2.327173	1.275145
H	-2.284121	-3.487787	-1.647350
H	-1.020296	-4.430371	-0.863647
H	-0.612027	-3.320092	-2.174882
H	4.546909	-1.311600	0.127759
H	2.899509	-1.929435	0.194589
H	3.928822	-2.011214	1.619517
H	-3.722330	-2.815299	1.902923
H	-3.571339	-3.571649	0.327454
H	-3.703304	-1.817853	0.455645
H	-2.576996	1.793394	0.402401
H	-2.373477	3.126545	-0.725999
H	-0.734221	4.203456	0.860651
H	-2.321105	3.976923	1.592743
H	-1.003052	2.878826	2.005391

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	C6	1.847564
S1	P3	2.073997
S2	C7	1.848663
S2	P3	2.078803
P3	O5	1.481959
P3	O4	1.605022
O4	C14	1.436250
C6	C10	1.519588
C6	H16	1.095066
C6	C8	1.524511
C7	C11	1.521129
C7	C9	1.524572
C7	H17	1.093064
C8	C12	1.519931
C8	H18	1.090468
C8	H19	1.095130
C9	H20	1.095361
C9	C13	1.520671
C9	H21	1.089898
C10	H23	1.091488
C10	H24	1.088998
C10	H22	1.088620
C11	H26	1.091528
C11	H25	1.090098
C11	H27	1.088736
C12	H29	1.089961
C12	H30	1.089792
C12	H28	1.091660
C13	H33	1.090553
C13	H32	1.090330
C13	H31	1.089741
C14	H34	1.094142
C14	H35	1.090004
C14	C15	1.511639
C15	H36	1.089770
C15	H38	1.088637
C15	H37	1.090704

Total SCF energy

	Value	Units
Total Energy	-1683.30769990	Eh
Nuclear Repulsion	1589.82994347	Eh
Electronic Energy	-3273.13764337	Eh
One Electron Energy	-5477.14136425	Eh
Two Electron Energy	2204.00372088	Eh
Potential Energy	-3361.88019845	Eh
Kinetic Energy	1678.57249855	Eh
Virial Ratio	2.00282097
Dispersion correction	-0.018574227	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.78197	-1.67444	0.10754
y	-6.20709	6.25710	0.05001
z	11.31282	-11.21974	0.09308
μ [Debye]			0.38321

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1683.3076999	Eh
Final Single Point Energy	-1683.32627413
Nuclear Repulsion	1589.82994347	Eh
Dispersion correction	-0.018574227	Eh

Report data

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