Demeton-S-methyl_CONF216_gas

Title:	Demeton-S-methyl_CONF216_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385416
Program:	Orca 5.0.4 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C6H15O3PS2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

27
Demeton-S-methyl_CONF216_gas
S	0.240203	1.452505	-0.159357
S	-3.058062	0.285122	-0.122879
P	1.516437	-0.125462	0.282192
O	2.959658	0.413942	-0.164920
O	1.222664	-1.167582	-0.892889
O	1.411193	-0.635241	1.662974
C	-0.874844	1.356964	1.283244
C	-1.876292	0.218662	1.246808
C	-2.294736	-0.811231	-1.354891
C	-3.300746	-1.083009	-2.459534
C	3.634721	1.340425	0.677016
C	1.822329	-2.460821	-0.847766
H	-1.391598	2.316800	1.279534
H	-0.270969	1.302166	2.188421
H	-2.466242	0.261869	2.165451
H	-1.369407	-0.747005	1.255346
H	-1.392997	-0.352091	-1.754906
H	-2.007627	-1.742743	-0.863875
H	-2.863201	-1.738231	-3.213070
H	-4.197298	-1.565460	-2.071485
H	-3.602089	-0.162307	-2.958786
H	3.042312	2.246806	0.821900
H	4.563840	1.605343	0.178284
H	3.860027	0.903749	1.650405
H	1.631593	-2.956158	0.104651
H	2.899057	-2.403729	-1.012799
H	1.373649	-3.042793	-1.648822

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	2.076949
S1	C7	1.825803
S2	C8	1.810260
S2	C9	1.817281
P3	O4	1.604292
P3	O6	1.475639
P3	O5	1.597852
O4	C11	1.422300
O5	C12	1.426219
C7	H14	1.089501
C7	H13	1.090107
C7	C8	1.516561
C8	H15	1.092617
C8	H16	1.090650
C9	H17	1.088097
C9	H18	1.091441
C9	C10	1.518603
C10	H19	1.090219
C10	H20	1.089563
C10	H21	1.089841
C11	H24	1.090383
C11	H22	1.092459
C11	H23	1.087280
C12	H25	1.090338
C12	H27	1.087058
C12	H26	1.090797

Total SCF energy

	Value	Units
Total Energy	-1601.26880491	Eh
Nuclear Repulsion	1168.88828388	Eh
Electronic Energy	-2770.15708879	Eh
One Electron Energy	-4530.71046303	Eh
Two Electron Energy	1760.55337423	Eh
Potential Energy	-3198.33750948	Eh
Kinetic Energy	1597.06870457	Eh
Virial Ratio	2.00262988
Dispersion correction	-0.011051410	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.77241	4.56476	0.79235
y	-6.01123	5.82599	-0.18524
z	-3.18803	3.01081	-0.17722
μ [Debye]			2.11679

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1601.26880491	Eh
Final Single Point Energy	-1601.27985632
Nuclear Repulsion	1168.88828388	Eh
Dispersion correction	-0.011051410	Eh

Report data

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