Diazinon_CONF97_water

Title:	Diazinon_CONF97_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385158
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_CONF97_water
S	-1.110169	-2.237531	0.933385
P	-1.433887	-0.367144	0.698213
O	-0.242134	0.666533	1.132013
O	-1.773035	0.159020	-0.764991
O	-2.580812	0.160020	1.659307
N	1.243954	-0.034878	-0.468002
N	3.521478	0.527376	-0.312302
C	2.787214	-0.796534	-2.194286
C	2.494134	-0.065082	-0.911130
C	3.173498	0.209960	-3.282134
C	1.647066	-1.688815	-2.663032
C	1.021757	0.625252	0.646899
C	3.285916	1.206260	0.808498
C	2.009079	1.283586	1.349758
C	4.434880	1.879879	1.481394
C	-2.391622	-0.683801	-1.761584
C	-3.042198	1.533168	1.693079
C	-3.852391	-0.928065	-1.475802
C	-4.530341	1.528831	1.924576
H	3.662710	-1.424184	-1.998227
H	2.349269	0.894332	-3.492887
H	3.417704	-0.311937	-4.208061
H	4.041860	0.802088	-2.996740
H	1.350310	-2.411877	-1.902835
H	1.959466	-2.248810	-3.545021
H	0.763838	-1.109407	-2.937420
H	1.806630	1.821403	2.265403
H	4.575444	1.488136	2.489731
H	5.356920	1.737064	0.923388
H	4.248994	2.950162	1.578998
H	-2.259958	-0.145472	-2.697894
H	-1.838767	-1.622534	-1.829841
H	-2.516780	2.038017	2.504126
H	-2.802556	2.046869	0.760849
H	-4.287722	-1.473774	-2.312480
H	-3.999334	-1.530072	-0.579294
H	-4.401960	0.006893	-1.365379
H	-4.792559	1.011568	2.847717
H	-4.879597	2.557885	2.008872
H	-5.061393	1.059890	1.095687

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	1.912707
P2	O4	1.591489
P2	O5	1.586518
P2	O3	1.636137
O3	C12	1.354422
O4	C16	1.444367
O5	C17	1.448983
N6	C12	1.314590
N6	C9	1.326735
N7	C13	1.331377
N7	C9	1.328547
C8	C9	1.505791
C8	H20	1.094932
C8	C10	1.531554
C8	C11	1.521784
C10	H22	1.090575
C10	H23	1.089090
C10	H21	1.091849
C11	H25	1.090455
C11	H24	1.090313
C11	H26	1.091373
C12	C14	1.379210
C13	C14	1.388976
C13	C15	1.492203
C14	H27	1.081036
C15	H28	1.090855
C15	H30	1.090681
C15	H29	1.087164
C16	C18	1.508371
C16	H31	1.088030
C16	H32	1.091571
C17	C19	1.506048
C17	H33	1.090291
C17	H34	1.091041
C18	H37	1.090122
C18	H36	1.089831
C18	H35	1.089652
C19	H39	1.089971
C19	H38	1.090187
C19	H40	1.090403

Solvation input


CPCM Dielectric	-0.02641629Eh
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	-1544.88575521	Eh
Nuclear Repulsion	1885.97318506	Eh
Electronic Energy	-3430.85894027	Eh
One Electron Energy	-5870.23407621	Eh
Two Electron Energy	2439.37513594	Eh
Potential Energy	-3084.71783283	Eh
Kinetic Energy	1539.83207762	Eh
Virial Ratio	2.00328197
Dispersion correction	-0.019166597	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.48489	0.79504	-0.68985
y	6.47358	-4.25795	2.21563
z	-13.61491	13.25302	-0.36189
μ [Debye]			5.96964

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1544.88575521	Eh
Final Single Point Energy	-1544.90492181
CPCM Dielectric	-0.02641629	Eh
Nuclear Repulsion	1885.97318506	Eh
Dispersion correction	-0.019166597	Eh

Report data

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