diniconazole_Z_CONF8_gas

Title:	diniconazole_Z_CONF8_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/438168
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H17Cl2N3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

38
diniconazole_Z_CONF8_gas
Cl	-1.175492	2.432521	-1.292213
Cl	-5.397524	-0.644555	-0.102003
O	2.694513	1.412952	1.936890
N	1.246826	-1.367939	0.201313
N	1.830823	-2.392784	0.837999
N	0.669647	-3.132364	-0.931954
C	3.674252	0.789187	-0.228307
C	2.809738	0.374955	0.997773
C	3.796280	-0.370424	-1.218935
C	5.082894	1.125766	0.276638
C	3.088061	2.008907	-0.935826
C	1.401314	-0.035726	0.642664
C	0.355277	0.785769	0.714772
C	-1.048908	0.415754	0.497166
C	0.557612	-1.834838	-0.857787
C	-1.857849	1.131165	-0.382250
C	-1.638259	-0.638197	1.195075
C	1.454005	-3.425649	0.128689
C	-3.193431	0.817779	-0.576097
C	-2.966716	-0.975570	1.017994
C	-3.737740	-0.240798	0.130063
H	3.291146	-0.505449	1.449437
H	4.538242	-0.129954	-1.982048
H	4.114118	-1.295433	-0.733786
H	2.862566	-0.570592	-1.743391
H	5.748977	1.322406	-0.564462
H	5.517316	0.299865	0.845695
H	5.109597	2.024480	0.897564
H	2.102132	1.803564	-1.355874
H	3.735581	2.313164	-1.760656
H	2.990806	2.861807	-0.263486
H	0.554862	1.818192	0.972503
H	3.570204	1.626330	2.265534
H	0.015810	-1.194801	-1.536582
H	-1.037725	-1.200113	1.898417
H	1.755760	-4.429610	0.382648
H	-3.795395	1.387463	-1.269443
H	-3.401253	-1.797291	1.569139

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C16	1.728343
Cl2	C21	1.723879
O3	H33	0.959360
O3	C8	1.404512
N4	C15	1.347109
N4	C12	1.411895
N4	N5	1.340421
N5	C18	1.308405
N6	C18	1.351369
N6	C15	1.304464
C7	C10	1.533795
C7	C8	1.556356
C7	C9	1.530011
C7	C11	1.527063
C8	H22	1.100393
C8	C12	1.509443
C9	H24	1.091802
C9	H25	1.089469
C9	H23	1.091180
C10	H28	1.092680
C10	H26	1.090772
C10	H27	1.093005
C11	H31	1.090384
C11	H30	1.091879
C11	H29	1.091175
C12	C13	1.332009
C13	H32	1.082662
C13	C14	1.468332
C14	C17	1.394713
C14	C16	1.392685
C15	H34	1.078870
C16	C19	1.385484
C17	H35	1.082165
C17	C20	1.382019
C18	H36	1.078651
C19	C21	1.384023
C19	H37	1.080569
C20	H38	1.080652
C20	C21	1.386647

Total SCF energy

	Value	Units
Total Energy	-1741.77505785	Eh
Nuclear Repulsion	1979.04306413	Eh
Electronic Energy	-3720.81812198	Eh
One Electron Energy	-6320.22873799	Eh
Two Electron Energy	2599.41061601	Eh
Potential Energy	-3478.68479415	Eh
Kinetic Energy	1736.90973630	Eh
Virial Ratio	2.00280114
Dispersion correction	-0.022707784	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	44.47339	-43.53837	0.93501
y	1.93662	-1.34942	0.58720
z	1.07151	-0.82759	0.24393
μ [Debye]			2.87409

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1741.77505785	Eh
Final Single Point Energy	-1741.79776564
Nuclear Repulsion	1979.04306413	Eh
Dispersion correction	-0.022707784	Eh

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