tebuconazole_CONF97_gas

Title:	tebuconazole_CONF97_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206523
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C16H22ClN3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

43
tebuconazole_CONF97_gas
Cl	4.258878	4.027947	0.202487
O	-1.339012	-0.500217	1.498320
N	-1.521313	-2.984662	-0.098369
N	-0.792644	-3.302920	0.976544
N	-0.148946	-4.527042	-0.781489
C	-1.907746	-0.544944	0.212101
C	-3.047539	0.529112	0.202404
C	-0.862775	-0.247998	-0.898083
C	-2.519594	-1.943581	-0.022530
C	-4.194897	0.126311	1.138899
C	-2.501204	1.872918	0.701783
C	-3.623029	0.727908	-1.204258
C	0.596654	-0.683144	-0.637744
C	1.524065	0.482420	-0.415058
C	-1.120256	-3.722581	-1.138709
C	1.396680	1.299261	0.707443
C	2.518813	0.789141	-1.335863
C	0.017886	-4.231058	0.519327
C	2.232089	2.386090	0.902360
C	3.365126	1.874087	-1.156283
C	3.214380	2.669238	-0.034378
H	-0.851135	0.822974	-1.099320
H	-1.208115	-0.700071	-1.832104
H	-3.201746	-2.204096	0.786057
H	-3.081055	-1.970637	-0.955658
H	-4.884708	0.963719	1.254866
H	-3.831250	-0.138907	2.131255
H	-4.784846	-0.707327	0.753358
H	-3.279669	2.633690	0.621511
H	-1.647253	2.228793	0.124665
H	-2.197426	1.821945	1.745602
H	-4.035119	-0.190156	-1.628307
H	-4.443203	1.446319	-1.165206
H	-2.890488	1.120742	-1.908874
H	0.957342	-1.256314	-1.493346
H	0.675706	-1.359801	0.213133
H	-0.927192	-1.351238	1.703131
H	-1.564456	-3.648964	-2.119684
H	0.629516	1.083325	1.439975
H	2.642329	0.170336	-2.216653
H	0.750301	-4.708418	1.150908
H	2.121397	3.009584	1.778974
H	4.133227	2.096925	-1.884010

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	C21	1.730078
O2	C6	1.407060
O2	H37	0.967357
N3	C9	1.444357
N3	N4	1.337043
N3	C15	1.337041
N4	C18	1.314324
N5	C18	1.344456
N5	C15	1.310804
C6	C7	1.566148
C6	C8	1.553271
C6	C9	1.544537
C7	C10	1.534830
C7	C11	1.534169
C7	C12	1.532777
C8	C13	1.545012
C8	H23	1.093629
C8	H22	1.089777
C9	H24	1.089501
C9	H25	1.089357
C10	H28	1.091620
C10	H26	1.091119
C10	H27	1.089656
C11	H29	1.091433
C11	H30	1.090387
C11	H31	1.088319
C12	H32	1.092006
C12	H33	1.091020
C12	H34	1.089687
C13	C14	1.506061
C13	H35	1.091180
C13	H36	1.090003
C14	C16	1.394082
C14	C17	1.389778
C15	H38	1.079373
C16	C19	1.384593
C16	H39	1.082484
C17	C20	1.387661
C17	H40	1.083498
C18	H41	1.078517
C19	C21	1.386559
C19	H42	1.081411
C20	C21	1.383351
C20	H43	1.081306

Total SCF energy

	Value	Units
Total Energy	-1322.71087638	Eh
Nuclear Repulsion	1855.14731389	Eh
Electronic Energy	-3177.85819027	Eh
One Electron Energy	-5491.73599381	Eh
Two Electron Energy	2313.87780355	Eh
Potential Energy	-2640.88655389	Eh
Kinetic Energy	1318.17567751	Eh
Virial Ratio	2.00344051
Dispersion correction	-0.024709725	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-35.06461	33.59227	-1.47233
y	-6.20185	5.81845	-0.38340
z	-2.71032	2.06053	-0.64979
μ [Debye]			4.20511

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1322.71087638	Eh
Final Single Point Energy	-1322.73558611
Nuclear Repulsion	1855.14731389	Eh
Dispersion correction	-0.024709725	Eh

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