Malathion_CONF168_water

Title:	Malathion_CONF168_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382598
Program:	Orca 5.0.4 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C10H19O6PS2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

38
Malathion_CONF168_water
S	-0.812552	-0.875220	0.445760
S	-2.328289	2.169652	0.686334
P	-2.345400	0.432897	-0.134898
O	0.524184	0.965921	-1.294155
O	3.119154	-2.165815	1.785870
O	-3.625381	-0.495617	0.135142
O	-2.365044	0.520336	-1.727139
O	2.176377	1.679754	0.031984
O	2.275801	-1.526893	-0.187514
C	0.495161	0.279485	0.970096
C	1.506575	-0.471620	1.821527
C	1.171533	1.036713	-0.157237
C	2.328947	-1.440585	1.016962
C	0.955490	1.765536	-2.410896
C	4.046609	-3.076981	1.164815
C	0.425763	3.176203	-2.317166
C	5.277769	-2.366766	0.653029
C	-4.066521	-0.748409	1.472922
C	-2.238614	-0.632042	-2.570535
H	0.019606	1.034109	1.604825
H	2.182610	0.248135	2.290422
H	1.007819	-0.987925	2.643681
H	2.042667	1.743061	-2.488951
H	0.545250	1.255092	-3.280111
H	4.307808	-3.776839	1.955876
H	3.547681	-3.637967	0.373934
H	0.707828	3.718553	-3.219708
H	0.835277	3.715823	-1.463849
H	-0.661730	3.186105	-2.246821
H	5.980080	-3.109399	0.273523
H	5.776588	-1.814093	1.449081
H	5.052668	-1.678804	-0.160851
H	-4.389692	0.173357	1.955878
H	-3.280635	-1.211908	2.070458
H	-4.907471	-1.432123	1.400229
H	-1.282943	-1.132010	-2.414474
H	-2.286436	-0.269621	-3.593786
H	-3.050958	-1.338667	-2.404066

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	2.097131
S1	C10	1.821644
S2	P3	1.921206
P3	O7	1.594761
P3	O6	1.604186
O4	C12	1.310212
O4	C14	1.439625
O5	C13	1.319699
O5	C15	1.440870
O6	C18	1.431141
O7	C19	1.433624
O8	C12	1.207898
O9	C13	1.208733
C10	H20	1.094756
C10	C11	1.520543
C10	C12	1.517153
C11	C13	1.504165
C11	H21	1.093130
C11	H22	1.091451
C14	H23	1.090207
C14	C16	1.509761
C14	H24	1.088294
C15	C17	1.510657
C15	H25	1.088027
C15	H26	1.090471
C16	H27	1.090085
C16	H29	1.089811
C16	H28	1.089514
C17	H31	1.089939
C17	H32	1.089203
C17	H30	1.090307
C18	H33	1.089651
C18	H34	1.090641
C18	H35	1.086253
C19	H36	1.089784
C19	H37	1.086590
C19	H38	1.089465

Solvation input


CPCM Dielectric	-0.03740267Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1981.84803171	Eh
Nuclear Repulsion	2146.04821328	Eh
Electronic Energy	-4127.89624499	Eh
One Electron Energy	-6999.79111209	Eh
Two Electron Energy	2871.89486711	Eh
Potential Energy	-3958.06186087	Eh
Kinetic Energy	1976.21382917	Eh
Virial Ratio	2.00285101
Dispersion correction	-0.019720723	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.04808	-13.95148	0.09660
y	-5.60180	3.35319	-2.24860
z	-4.98628	5.18374	0.19747
μ [Debye]			5.74274

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1981.84803171	Eh
Final Single Point Energy	-1981.86775243
CPCM Dielectric	-0.03740267	Eh
Nuclear Repulsion	2146.04821328	Eh
Dispersion correction	-0.019720723	Eh

Report data

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