tebuconazole_CONF97_octanol

Title:	tebuconazole_CONF97_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433613
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H22ClN3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

43
tebuconazole_CONF97_octanol
Cl	4.263750	4.038840	0.208243
O	-1.328854	-0.499062	1.499431
N	-1.518299	-2.986684	-0.097471
N	-0.802846	-3.326246	0.979459
N	-0.173817	-4.546644	-0.782793
C	-1.904158	-0.545288	0.211038
C	-3.045101	0.526946	0.204592
C	-0.862388	-0.246417	-0.900612
C	-2.516122	-1.943918	-0.021139
C	-4.189678	0.126109	1.144770
C	-2.501856	1.874739	0.694853
C	-3.626015	0.718135	-1.200352
C	0.599510	-0.675083	-0.643228
C	1.525083	0.490784	-0.412488
C	-1.130406	-3.720126	-1.140556
C	1.393941	1.312219	0.707168
C	2.527007	0.793435	-1.329542
C	-0.007592	-4.263477	0.520315
C	2.229897	2.399849	0.904657
C	3.374993	1.878103	-1.149398
C	3.216644	2.675995	-0.029706
H	-0.858160	0.823157	-1.110435
H	-1.205213	-0.707869	-1.829866
H	-3.197165	-2.207922	0.786920
H	-3.077062	-1.975508	-0.952895
H	-4.886300	0.959860	1.251062
H	-3.831050	-0.126659	2.143055
H	-4.772936	-0.716497	0.769609
H	-3.283229	2.633501	0.614873
H	-1.652723	2.233518	0.111025
H	-2.193744	1.837257	1.739636
H	-4.030614	-0.204305	-1.621733
H	-4.452429	1.430687	-1.161624
H	-2.899640	1.115513	-1.909817
H	0.962203	-1.232414	-1.507435
H	0.685600	-1.360233	0.200430
H	-0.879162	-1.335511	1.685244
H	-1.570474	-3.625869	-2.120794
H	0.624593	1.103757	1.439292
H	2.654551	0.173998	-2.209310
H	0.711234	-4.760399	1.152731
H	2.110571	3.024771	1.779782
H	4.145225	2.093665	-1.877832

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	1.735050
O2	C6	1.411761
O2	H37	0.967676
N3	C15	1.332826
N3	C9	1.445281
N3	N4	1.336770
N4	C18	1.312114
N5	C15	1.313845
N5	C18	1.343840
C6	C9	1.544206
C6	C7	1.565720
C6	C8	1.552538
C7	C12	1.532280
C7	C11	1.533629
C7	C10	1.534491
C8	C13	1.545039
C8	H22	1.089969
C8	H23	1.092694
C9	H24	1.089255
C9	H25	1.088035
C10	H27	1.090449
C10	H26	1.091660
C10	H28	1.091293
C11	H29	1.092090
C11	H31	1.089913
C11	H30	1.091148
C12	H33	1.091875
C12	H34	1.090353
C12	H32	1.091860
C13	C14	1.506377
C13	H36	1.090230
C13	H35	1.090421
C14	C17	1.391559
C14	C16	1.394842
C15	H38	1.078615
C16	H39	1.082293
C16	C19	1.385916
C17	C20	1.388538
C17	H40	1.083495
C18	H41	1.078699
C19	H42	1.081947
C19	C21	1.386709
C20	C21	1.383986
C20	H43	1.081823

Solvation input


CPCM Dielectric	-0.02364077Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1322.73606131	Eh
Nuclear Repulsion	1853.30335655	Eh
Electronic Energy	-3176.03941786	Eh
One Electron Energy	-5488.16184537	Eh
Two Electron Energy	2312.12242750	Eh
Potential Energy	-2640.89643059	Eh
Kinetic Energy	1318.16036928	Eh
Virial Ratio	2.00347127
Dispersion correction	-0.024679134	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-35.04116	33.10266	-1.93850
y	-6.20446	5.70647	-0.49799
z	-2.77326	1.64651	-1.12675
μ [Debye]			5.83803

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1322.73606131	Eh
Final Single Point Energy	-1322.76074045
CPCM Dielectric	-0.02364077	Eh
Nuclear Repulsion	1853.30335655	Eh
Dispersion correction	-0.024679134	Eh

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