Demeton-S-methyl_CONF1_gas

Title:	Demeton-S-methyl_CONF1_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385430
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_CONF1_gas
S	0.996859	1.523661	0.009108
S	-3.362114	0.712587	0.154625
P	1.456199	-0.487240	-0.342833
O	1.249738	-1.283356	1.022491
O	3.053908	-0.420914	-0.430244
O	0.719287	-1.087602	-1.464246
C	-0.779518	1.485357	-0.435103
C	-1.644092	0.934857	0.684639
C	-3.212732	-0.868109	-0.734128
C	-3.089793	-2.072263	0.181070
C	1.826546	-0.871637	2.253719
C	3.674322	0.079348	-1.610443
H	-0.881940	0.909641	-1.352517
H	-1.050469	2.516135	-0.660027
H	-1.655242	1.621727	1.531541
H	-1.257146	-0.014780	1.055480
H	-4.114572	-0.937184	-1.344023
H	-2.368775	-0.820409	-1.424700
H	-3.021083	-2.988019	-0.407918
H	-2.191338	-2.022702	0.795990
H	-3.950225	-2.153817	0.843644
H	2.908553	-1.004551	2.248982
H	1.395832	-1.498963	3.030383
H	1.594395	0.172674	2.473465
H	4.748531	0.011128	-1.456825
H	3.406528	1.123166	-1.787238
H	3.396908	-0.512514	-2.482818

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	C7	1.831476
S1	P3	2.092505
S2	C8	1.811607
S2	C9	1.819559
P3	O5	1.601472
P3	O4	1.593906
P3	O6	1.470048
O4	C11	1.420613
O5	C12	1.424095
C7	C8	1.518012
C7	H14	1.089270
C7	H13	1.087928
C8	H16	1.090441
C8	H15	1.090485
C9	H18	1.091526
C9	C10	1.517461
C9	H17	1.090898
C10	H20	1.089864
C10	H21	1.089036
C10	H19	1.090980
C11	H22	1.090150
C11	H23	1.087318
C11	H24	1.092139
C12	H25	1.087280
C12	H26	1.092028
C12	H27	1.090090

Total SCF energy

	Value	Units
Total Energy	-1601.27142532	Eh
Nuclear Repulsion	1159.85700183	Eh
Electronic Energy	-2761.12842715	Eh
One Electron Energy	-4512.37018663	Eh
Two Electron Energy	1751.24175948	Eh
Potential Energy	-3198.32526805	Eh
Kinetic Energy	1597.05384273	Eh
Virial Ratio	2.00264085
Dispersion correction	-0.011432871	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.45828	5.45795	0.99967
y	-4.38150	4.71086	0.32936
z	2.09639	-1.56115	0.53524
μ [Debye]			3.00137

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1601.27142532	Eh
Final Single Point Energy	-1601.28285819
Nuclear Repulsion	1159.85700183	Eh
Dispersion correction	-0.011432871	Eh

Report data

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