Diazinon_CONF11_water

Title:	Diazinon_CONF11_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385192
Program:	Orca 5.0.4 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C12H21N2O3PS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

40
Diazinon_CONF11_water
S	-1.552133	-0.225516	-1.836070
P	-1.488457	0.290553	0.009134
O	-0.251269	1.267188	0.453154
O	-2.686678	1.185992	0.546358
O	-1.400803	-0.839194	1.120016
N	1.356087	-0.307859	0.028549
N	3.638913	0.257560	0.060649
C	2.976131	-2.027875	-0.448880
C	2.646002	-0.605126	-0.096880
C	2.451310	-2.358052	-1.845150
C	2.419619	-2.996519	0.591910
C	1.054948	0.934135	0.318566
C	3.323719	1.520569	0.365094
C	2.004377	1.922463	0.503371
C	4.436561	2.499034	0.539415
C	-3.393128	2.136092	-0.281936
C	-1.954245	-2.157913	0.919329
C	-4.736226	1.582130	-0.679397
C	-3.461837	-2.158992	0.969137
H	4.064399	-2.112342	-0.457241
H	1.363881	-2.281948	-1.887232
H	2.726369	-3.376590	-2.121413
H	2.865163	-1.686516	-2.598730
H	2.781688	-2.763288	1.594119
H	2.727741	-4.016082	0.357860
H	1.329115	-2.975736	0.613280
H	1.738082	2.942511	0.742492
H	4.369031	2.994351	1.508385
H	5.405528	2.011824	0.463103
H	4.382564	3.279190	-0.221385
H	-3.497004	3.035519	0.323248
H	-2.799470	2.393507	-1.160683
H	-1.588375	-2.561863	-0.026248
H	-1.535453	-2.757511	1.725055
H	-4.631995	0.701032	-1.312604
H	-5.334162	1.319166	0.193228
H	-5.283065	2.338238	-1.243501
H	-3.901796	-1.611513	0.134607
H	-3.815565	-3.188487	0.907411
H	-3.832350	-1.732889	1.901160

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	P2	1.917071
P2	O5	1.586843
P2	O3	1.637560
P2	O4	1.589388
O3	C12	1.354711
O4	C16	1.444933
O5	C17	1.444158
N6	C9	1.329654
N6	C12	1.310475
N7	C9	1.324732
N7	C13	1.336872
C8	C9	1.502366
C8	H20	1.091573
C8	C11	1.526834
C8	C10	1.527751
C10	H22	1.090595
C10	H21	1.090901
C10	H23	1.090925
C11	H26	1.090911
C11	H24	1.090832
C11	H25	1.090517
C12	C14	1.382881
C13	C14	1.386111
C13	C15	1.492045
C14	H27	1.081013
C15	H29	1.087242
C15	H28	1.090322
C15	H30	1.091043
C16	H32	1.091278
C16	C18	1.506241
C16	H31	1.089039
C17	H34	1.088163
C17	C19	1.508415
C17	H33	1.091399
C18	H35	1.090022
C18	H36	1.090024
C18	H37	1.090388
C19	H40	1.089730
C19	H38	1.090751
C19	H39	1.090318

Solvation input


CPCM Dielectric	-0.02325997Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1544.88558930	Eh
Nuclear Repulsion	1895.04988362	Eh
Electronic Energy	-3439.93547292	Eh
One Electron Energy	-5888.58110905	Eh
Two Electron Energy	2448.64563613	Eh
Potential Energy	-3084.74013517	Eh
Kinetic Energy	1539.85454587	Eh
Virial Ratio	2.00326722
Dispersion correction	-0.019201540	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.69601	0.08633	-0.60968
y	-9.42356	10.14997	0.72640
z	0.39618	0.38471	0.78089
μ [Debye]			3.12255

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1544.8855893	Eh
Final Single Point Energy	-1544.90479084
CPCM Dielectric	-0.02325997	Eh
Nuclear Repulsion	1895.04988362	Eh
Dispersion correction	-0.019201540	Eh

Report data

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