tebuconazole_CONF96_gas

Title:	tebuconazole_CONF96_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206524
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_CONF96_gas
Cl	4.387177	3.850423	0.768004
O	-1.234103	-0.722791	1.392317
N	-1.530643	-2.914664	-0.574035
N	-0.764070	-3.404414	0.405613
N	-0.242621	-4.376342	-1.540073
C	-1.843329	-0.548048	0.135585
C	-2.952664	0.538294	0.337732
C	-0.827372	-0.100909	-0.950762
C	-2.498911	-1.878972	-0.295098
C	-2.353759	1.774521	1.021381
C	-3.566185	0.971961	-0.998244
C	-4.079336	0.015089	1.238703
C	0.630809	-0.589495	-0.809898
C	1.580221	0.507061	-0.404744
C	-1.203161	-3.504575	-1.728325
C	1.528991	1.072966	0.867998
C	2.520543	1.001606	-1.301275
C	-0.005684	-4.276380	-0.220447
C	2.387416	2.096224	1.233342
C	3.387534	2.027182	-0.952864
C	3.314285	2.569922	0.317641
H	-0.802731	0.987829	-0.988554
H	-1.211268	-0.401704	-1.929682
H	-3.158543	-2.252190	0.487674
H	-3.093365	-1.744565	-1.197830
H	-1.520174	2.207024	0.466936
H	-2.003622	1.551081	2.027255
H	-3.118577	2.549212	1.102201
H	-2.845138	1.457499	-1.655473
H	-4.365271	1.692069	-0.816342
H	-4.015287	0.143348	-1.549709
H	-4.744513	0.836197	1.510661
H	-4.701386	-0.735036	0.746660
H	-3.690963	-0.411926	2.163015
H	0.961470	-1.000781	-1.765137
H	0.719979	-1.411220	-0.099696
H	-0.834213	-1.602284	1.440795
H	-1.689933	-3.279604	-2.664949
H	0.801761	0.711985	1.583439
H	2.583388	0.579053	-2.297050
H	0.740199	-4.858330	0.297367
H	2.337321	2.523029	2.225748
H	4.112528	2.398223	-1.664159

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	1.730204
O2	C6	1.407504
O2	H37	0.967352
N3	C9	1.444994
N3	C15	1.337021
N3	N4	1.336862
N4	C18	1.314315
N5	C18	1.344449
N5	C15	1.310745
C6	C7	1.565767
C6	C8	1.553143
C6	C9	1.544874
C7	C12	1.534562
C7	C10	1.534379
C7	C11	1.532745
C8	C13	1.544296
C8	H23	1.093681
C8	H22	1.089672
C9	H24	1.089559
C9	H25	1.089204
C10	H28	1.091616
C10	H26	1.090565
C10	H27	1.088257
C11	H31	1.091973
C11	H30	1.090955
C11	H29	1.089773
C12	H33	1.091668
C12	H32	1.091164
C12	H34	1.089738
C13	C14	1.505977
C13	H35	1.091318
C13	H36	1.089757
C14	C16	1.393824
C14	C17	1.390161
C15	H38	1.079270
C16	C19	1.384712
C16	H39	1.082140
C17	C20	1.387397
C17	H40	1.083544
C18	H41	1.078489
C19	C21	1.386356
C19	H42	1.081454
C20	C21	1.383515
C20	H43	1.081309

Total SCF energy

	Value	Units
Total Energy	-1322.71097846	Eh
Nuclear Repulsion	1855.70514631	Eh
Electronic Energy	-3178.41612477	Eh
One Electron Energy	-5492.87095495	Eh
Two Electron Energy	2314.45483018	Eh
Potential Energy	-2640.88871146	Eh
Kinetic Energy	1318.17773300	Eh
Virial Ratio	2.00343902
Dispersion correction	-0.024700856	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-35.05627	33.55883	-1.49745
y	-4.99410	4.74531	-0.24879
z	-2.98734	2.31944	-0.66790
μ [Debye]			4.21535

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1322.71097846	Eh
Final Single Point Energy	-1322.73567932
Nuclear Repulsion	1855.70514631	Eh
Dispersion correction	-0.024700856	Eh

Report data

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