dimethirimol_CONF5_gas

Title:	dimethirimol_CONF5_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380672
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_CONF5_gas
O	-0.511026	2.261327	-0.877069
N	1.372305	1.104034	-0.423922
N	1.389086	-1.143921	0.143294
N	3.375412	0.027532	0.041165
C	-2.197270	-0.056043	-0.461982
C	-2.885725	0.425512	0.817907
C	-0.703388	-0.052052	-0.345681
C	-4.408502	0.452545	0.728560
C	0.038923	-1.144739	0.010793
C	-0.019333	1.190654	-0.576813
C	2.026366	-0.030936	-0.075707
C	-5.046161	-0.922596	0.577274
C	-0.609737	-2.470415	0.283096
C	4.101521	1.249675	-0.195336
C	4.130702	-1.146131	0.415927
H	-2.496653	0.594495	-1.287607
H	-2.545486	-1.057572	-0.721573
H	-2.520879	1.429163	1.047108
H	-2.580959	-0.210508	1.656388
H	-4.803936	0.930451	1.628722
H	-4.709604	1.091944	-0.106737
H	1.862016	1.971056	-0.585440
H	-6.134541	-0.857938	0.590707
H	-4.748206	-1.586426	1.391519
H	-4.765641	-1.405647	-0.359224
H	-1.434892	-2.378629	0.989761
H	0.119375	-3.167768	0.687472
H	-1.019296	-2.901396	-0.632606
H	3.823411	2.047600	0.500316
H	5.161631	1.059571	-0.049566
H	3.983112	1.619178	-1.218614
H	4.669155	-0.979179	1.351355
H	3.452788	-1.981759	0.549405
H	4.855384	-1.403389	-0.359357

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	1.215836
N2	H22	1.008778
N2	C10	1.402688
N2	C11	1.355436
N3	C11	1.301085
N3	C9	1.356649
N4	C14	1.441111
N4	C15	1.445128
N4	C11	1.355361
C5	C7	1.498408
C5	H16	1.092926
C5	C6	1.531007
C5	H17	1.091651
C6	H19	1.095652
C6	C8	1.525635
C6	H18	1.092228
C7	C9	1.368234
C7	C10	1.437244
C8	H20	1.093185
C8	H21	1.094173
C8	C12	1.523322
C9	C13	1.500775
C12	H24	1.091990
C12	H23	1.090382
C12	H25	1.090439
C13	H28	1.091784
C13	H26	1.090266
C13	H27	1.086934
C14	H30	1.086840
C14	H29	1.094514
C14	H31	1.094372
C15	H33	1.084278
C15	H32	1.092168
C15	H34	1.091976

Total SCF energy

	Value	Units
Total Energy	-670.18890955	Eh
Nuclear Repulsion	1029.91403079	Eh
Electronic Energy	-1700.10294034	Eh
One Electron Energy	-2952.28100828	Eh
Two Electron Energy	1252.17806794	Eh
Potential Energy	-1337.37400154	Eh
Kinetic Energy	667.18509199	Eh
Virial Ratio	2.00450223
Dispersion correction	-0.013465606	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.27908	11.09987	1.82080
y	-6.59643	6.11082	-0.48561
z	4.58414	-4.27627	0.30787
μ [Debye]			4.85337

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-670.18890955	Eh
Final Single Point Energy	-670.20237516
Nuclear Repulsion	1029.91403079	Eh
Dispersion correction	-0.013465606	Eh

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