dimethirimol_CONF2_gas

Title:	dimethirimol_CONF2_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380673
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C11H19N3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

34
dimethirimol_CONF2_gas
O	-0.509319	2.294729	0.537603
N	1.368622	1.128638	0.084909
N	1.457878	-1.187661	0.040846
N	3.352864	0.041637	-0.433739
C	-2.074236	-0.107468	0.920077
C	-2.968257	0.006717	-0.315748
C	-0.614477	-0.083697	0.583872
C	-4.452955	-0.025190	0.020849
C	0.143574	-1.203756	0.376254
C	0.008242	1.201044	0.418680
C	2.042189	-0.033220	-0.097294
C	-5.340256	0.063612	-1.212255
C	-0.444355	-2.577940	0.512226
C	4.122714	-1.160900	-0.656422
C	4.019117	1.309205	-0.597035
H	-2.323061	-1.022111	1.464521
H	-2.300494	0.719821	1.596746
H	-2.733070	-0.805751	-1.011684
H	-2.730791	0.936268	-0.840053
H	-4.682260	-0.943658	0.570594
H	-4.686057	0.799008	0.701369
H	1.816204	2.025306	-0.029723
H	-5.151175	-0.766161	-1.895500
H	-5.159621	0.987946	-1.763238
H	-6.398158	0.038602	-0.949497
H	-0.734131	-2.781299	1.544747
H	0.282694	-3.327356	0.210341
H	-1.339279	-2.695236	-0.099657
H	4.520257	-1.182702	-1.673302
H	4.958727	-1.222428	0.043526
H	3.485531	-2.026435	-0.513375
H	5.053321	1.126580	-0.876816
H	3.578076	1.918103	-1.392315
H	4.038690	1.897644	0.325421

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	C10	1.215796
N2	H22	1.008704
N2	C10	1.402597
N2	C11	1.355288
N3	C9	1.356522
N3	C11	1.301244
N4	C15	1.441280
N4	C14	1.445113
N4	C11	1.355237
C5	C7	1.498164
C5	H16	1.093117
C5	C6	1.529567
C5	H17	1.092465
C6	C8	1.522709
C6	H19	1.093321
C6	H18	1.095328
C7	C9	1.368312
C7	C10	1.437229
C8	H21	1.093959
C8	C12	1.521754
C8	H20	1.094707
C9	C13	1.500843
C12	H24	1.091148
C12	H25	1.090332
C12	H23	1.091375
C13	H27	1.086903
C13	H28	1.090435
C13	H26	1.091524
C14	H29	1.092044
C14	H31	1.084258
C14	H30	1.092076
C15	H32	1.086834
C15	H33	1.094415
C15	H34	1.094335

Total SCF energy

	Value	Units
Total Energy	-670.19002561	Eh
Nuclear Repulsion	1024.37735213	Eh
Electronic Energy	-1694.56737774	Eh
One Electron Energy	-2941.20687685	Eh
Two Electron Energy	1246.63949911	Eh
Potential Energy	-1337.37832169	Eh
Kinetic Energy	667.18829608	Eh
Virial Ratio	2.00449907
Dispersion correction	-0.013016580	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.91839	11.72576	1.80737
y	-5.79049	5.28314	-0.50736
z	-4.22126	3.78179	-0.43947
μ [Debye]			4.90056

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-670.19002561	Eh
Final Single Point Energy	-670.20304219
Nuclear Repulsion	1024.37735213	Eh
Dispersion correction	-0.013016580	Eh

Report data

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