dimethirimol_CONF1_gas

Title:	dimethirimol_CONF1_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380674
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_CONF1_gas
O	-0.884581	2.019060	-0.868787
N	1.065186	1.061538	-0.286628
N	1.345167	-1.217759	0.007844
N	3.132734	0.207123	0.329709
C	-2.284185	-0.536163	-0.912260
C	-3.152987	-0.835718	0.314851
C	-0.825557	-0.353103	-0.600450
C	-3.187581	0.265316	1.370247
C	0.032088	-1.377948	-0.300028
C	-0.295429	0.986474	-0.610367
C	1.833023	-0.013406	0.015887
C	-3.875741	1.543545	0.911408
C	-0.406151	-2.810045	-0.265900
C	4.012781	-0.901035	0.623068
C	3.701100	1.531456	0.303145
H	-2.651245	0.359159	-1.414699
H	-2.411391	-1.347933	-1.633851
H	-2.804354	-1.761655	0.780895
H	-4.174822	-1.037329	-0.023350
H	-3.704007	-0.122929	2.252642
H	-2.169088	0.492170	1.698221
H	1.440555	1.997670	-0.296274
H	-3.939145	2.265755	1.726036
H	-4.894587	1.342150	0.574052
H	-3.336980	2.023283	0.096134
H	-1.333337	-2.987337	-0.804275
H	-0.554192	-3.132123	0.766545
H	0.372799	-3.443027	-0.687604
H	4.488392	-0.763594	1.595827
H	3.438256	-1.820456	0.642185
H	4.794371	-0.993798	-0.134597
H	3.681006	1.982211	-0.694266
H	3.210825	2.212014	1.005415
H	4.744021	1.469738	0.602452

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	1.216600
N2	H22	1.008632
N2	C10	1.400612
N2	C11	1.355210
N3	C11	1.299436
N3	C9	1.358169
N4	C15	1.441389
N4	C11	1.355126
N4	C14	1.445184
C5	H17	1.093547
C5	C7	1.502775
C5	C6	1.533086
C5	H16	1.090312
C6	H19	1.095068
C6	H18	1.093664
C6	C8	1.525560
C7	C9	1.369714
C7	C10	1.440694
C8	H20	1.093641
C8	C12	1.522487
C8	H21	1.093781
C9	C13	1.498039
C12	H23	1.090516
C12	H25	1.088615
C12	H24	1.091978
C13	H28	1.088698
C13	H26	1.086717
C13	H27	1.091601
C14	H29	1.091493
C14	H30	1.084334
C14	H31	1.092494
C15	H34	1.086774
C15	H33	1.093943
C15	H32	1.094720

Total SCF energy

	Value	Units
Total Energy	-670.18848628	Eh
Nuclear Repulsion	1051.37417875	Eh
Electronic Energy	-1721.56266503	Eh
One Electron Energy	-2995.26409274	Eh
Two Electron Energy	1273.70142771	Eh
Potential Energy	-1337.37362685	Eh
Kinetic Energy	667.18514056	Eh
Virial Ratio	2.00450152
Dispersion correction	-0.014324858	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.78572	7.69562	1.90990
y	-3.00742	2.67451	-0.33291
z	5.39877	-4.93742	0.46135
μ [Debye]			5.06539

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-670.18848628	Eh
Final Single Point Energy	-670.20281114
Nuclear Repulsion	1051.37417875	Eh
Dispersion correction	-0.014324858	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License