Cadusafos_CONF707_gas

Title:	Cadusafos_CONF707_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/387103
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_CONF707_gas
S	1.130293	1.562375	-0.731013
S	-0.871091	-0.843543	-1.475100
P	-0.469975	0.499214	0.060863
O	-1.645086	1.589180	-0.045644
O	-0.280404	-0.094603	1.406049
C	2.478101	0.322431	-0.486884
C	-1.845200	-2.175516	-0.647132
C	3.060703	0.439165	0.917224
C	-0.933789	-3.111263	0.141076
C	3.494321	0.553261	-1.595095
C	-3.025592	-1.634712	0.144667
C	4.112729	-0.623327	1.213567
C	-1.655841	-4.354875	0.644909
C	-2.065568	2.313872	1.120476
C	-1.059482	3.351197	1.567925
H	2.026611	-0.665219	-0.619999
H	-2.230801	-2.714401	-1.519101
H	2.249779	0.351192	1.640249
H	3.489048	1.437282	1.044467
H	-0.104843	-3.412242	-0.503416
H	-0.497389	-2.565219	0.978043
H	3.034078	0.473500	-2.578600
H	4.289567	-0.190353	-1.539497
H	3.955456	1.538879	-1.512770
H	-2.697323	-1.166717	1.071998
H	-3.705209	-2.446142	0.407526
H	-3.590406	-0.905520	-0.433789
H	5.007379	-0.509186	0.601223
H	3.719286	-1.627568	1.046495
H	4.426573	-0.567801	2.255675
H	-2.144070	-4.894953	-0.168873
H	-2.415247	-4.115669	1.389066
H	-0.950752	-5.040579	1.114469
H	-2.282664	1.616107	1.931699
H	-3.002101	2.787489	0.828043
H	-0.807871	4.038333	0.760731
H	-1.482963	3.933745	2.386799
H	-0.139383	2.893115	1.928705

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	2.078037
S1	C6	1.847606
S2	C7	1.846232
S2	P3	2.079200
P3	O5	1.482593
P3	O4	1.606317
O4	C14	1.435904
C6	H16	1.094082
C6	C10	1.521222
C6	C8	1.524654
C7	C11	1.520770
C7	C9	1.525636
C7	H17	1.095178
C8	H18	1.090001
C8	H19	1.093576
C8	C12	1.524292
C9	H21	1.090469
C9	C13	1.523738
C9	H20	1.092296
C10	H24	1.091268
C10	H22	1.088792
C10	H23	1.090169
C11	H25	1.089368
C11	H26	1.090593
C11	H27	1.088737
C12	H28	1.090134
C12	H30	1.089757
C12	H29	1.091426
C13	H33	1.089875
C13	H32	1.089810
C13	H31	1.091922
C14	H35	1.089461
C14	H34	1.091828
C14	C15	1.512767
C15	H37	1.090529
C15	H36	1.089507
C15	H38	1.089304

Total SCF energy

	Value	Units
Total Energy	-1683.30650646	Eh
Nuclear Repulsion	1577.96472236	Eh
Electronic Energy	-3261.27122882	Eh
One Electron Energy	-5453.41315838	Eh
Two Electron Energy	2192.14192956	Eh
Potential Energy	-3361.86703858	Eh
Kinetic Energy	1678.56053212	Eh
Virial Ratio	2.00282741
Dispersion correction	-0.018127552	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.15864	-6.23315	-0.07451
y	-10.81946	10.64501	-0.17445
z	9.90450	-9.83338	0.07112
μ [Debye]			0.51495

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1683.30650646	Eh
Final Single Point Energy	-1683.32463402
Nuclear Repulsion	1577.96472236	Eh
Dispersion correction	-0.018127552	Eh

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