Diazinon_CONF70_gas

Title:	Diazinon_CONF70_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385233
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_CONF70_gas
S	-1.650442	-0.097502	-1.973966
P	-1.626839	0.450048	-0.142701
O	-0.363690	1.356755	0.371343
O	-2.713095	1.511310	0.332289
O	-1.759552	-0.701115	0.950953
N	1.190874	-0.283665	0.009886
N	3.490393	0.213258	0.115071
C	2.797264	-2.028978	-0.481860
C	2.481226	-0.610767	-0.090991
C	2.137091	-2.380940	-1.813341
C	2.386147	-3.001456	0.622093
C	0.917575	0.964558	0.296708
C	3.205113	1.478848	0.436093
C	1.899903	1.920617	0.530337
C	4.367592	2.386373	0.678709
C	-4.034509	1.515611	-0.220824
C	-1.563584	-2.088489	0.649219
C	-4.172981	2.602016	-1.260669
C	-1.325186	-2.817253	1.948486
H	3.881847	-2.077946	-0.598557
H	2.473175	-1.718645	-2.611580
H	1.051436	-2.298223	-1.755472
H	2.387134	-3.402326	-2.103569
H	2.672118	-4.019851	0.356185
H	1.307648	-2.988976	0.778498
H	2.867107	-2.759218	1.570446
H	1.647697	2.943914	0.767747
H	4.054829	3.409588	0.878940
H	4.949805	2.030296	1.529228
H	5.032219	2.386511	-0.185012
H	-4.280242	0.542874	-0.654208
H	-4.707495	1.683005	0.620024
H	-2.452130	-2.468225	0.140543
H	-0.717498	-2.207750	-0.027911
H	-3.922190	3.578195	-0.846795
H	-3.525696	2.407138	-2.114309
H	-5.202404	2.641286	-1.617688
H	-2.163942	-2.702467	2.634286
H	-1.195433	-3.881649	1.751676
H	-0.424363	-2.453820	2.441793

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	1.911518
P2	O5	1.593383
P2	O3	1.637652
P2	O4	1.591177
O3	C12	1.342024
O4	C16	1.432511
O5	C17	1.433267
N6	C9	1.334983
N6	C12	1.309588
N7	C9	1.319051
N7	C13	1.336472
C8	C9	1.504653
C8	C11	1.527561
C8	H20	1.091942
C8	C10	1.527268
C10	H22	1.090338
C10	H21	1.090308
C10	H23	1.090863
C11	H24	1.090695
C11	H25	1.089852
C11	H26	1.090585
C12	C14	1.390539
C13	C14	1.381164
C13	C15	1.494597
C14	H27	1.080328
C15	H29	1.090479
C15	H28	1.088523
C15	H30	1.089836
C16	H31	1.092897
C16	H32	1.089934
C16	C18	1.510208
C17	H34	1.090225
C17	H33	1.092000
C17	C19	1.508650
C18	H35	1.089547
C18	H37	1.090283
C18	H36	1.088879
C19	H39	1.090188
C19	H38	1.089499
C19	H40	1.089457

Total SCF energy

	Value	Units
Total Energy	-1544.87743580	Eh
Nuclear Repulsion	1901.98581933	Eh
Electronic Energy	-3446.86325513	Eh
One Electron Energy	-5901.15553151	Eh
Two Electron Energy	2454.29227638	Eh
Potential Energy	-3084.76849094	Eh
Kinetic Energy	1539.89105514	Eh
Virial Ratio	2.00323814
Dispersion correction	-0.019661783	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.08821	-5.27609	-0.18788
y	-11.53602	11.62313	0.08711
z	2.52720	-1.86236	0.66483
μ [Debye]			1.76996

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1544.8774358	Eh
Final Single Point Energy	-1544.89709758
Nuclear Repulsion	1901.98581933	Eh
Dispersion correction	-0.019661783	Eh

Report data

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