triticonazole_E_CONF35_gas

Title:	triticonazole_E_CONF35_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/205658
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C17H20ClN3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

42
triticonazole_E_CONF35_gas
O	0.836007	0.590234	-1.203593
N	1.021891	-2.262655	-0.778243
N	0.953050	-3.079256	0.276068
N	-0.816944	-3.382883	-1.066653
C	3.140995	0.892822	-0.325350
C	1.816435	0.059096	-0.365324
C	3.885278	0.273941	0.874149
C	1.493435	-0.013357	1.111853
C	2.794513	-0.269644	1.823169
C	2.111908	-1.339431	-0.935336
C	2.808312	2.358414	-0.035456
C	3.946289	0.828817	-1.617749
C	0.361015	0.283076	1.744137
C	-0.042831	-2.451681	-1.567842
C	-0.163987	-3.732885	0.061409
H	4.523516	1.011226	1.363183
H	4.550288	-0.527722	0.545011
H	2.811177	0.208396	2.802727
H	2.916781	-1.341813	1.997655
H	2.984581	-1.793521	-0.469427
H	2.320778	-1.244016	-2.001457
H	2.225770	2.483290	0.879106
H	3.729438	2.930282	0.086868
H	2.253769	2.814572	-0.856701
H	4.818604	1.481367	-1.551377
H	4.320240	-0.172545	-1.836057
H	3.352759	1.163510	-2.470340
H	0.308758	1.242476	-0.733525
H	-0.208889	-1.891981	-2.474452
H	-0.515727	-4.494654	0.739396
C	-0.952093	0.636730	1.161330
C	-3.437425	1.345997	0.118716
C	-1.759524	-0.308448	0.535235
C	-1.432295	1.941488	1.277331
C	-2.664345	2.303722	0.755908
C	-2.993703	0.037801	0.010381
H	-1.429999	-1.334298	0.467730
H	-0.831165	2.690681	1.778433
H	-3.020080	3.320856	0.845614
H	-3.603893	-0.709501	-0.477692
Cl	-4.972381	1.788624	-0.538559
H	0.401261	0.308398	2.830821

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	C6	1.395006
O1	H28	0.961444
N2	C10	1.437066
N2	C14	1.338966
N2	N3	1.335346
N3	C15	1.311900
N4	C15	1.349584
N4	C14	1.310564
C5	C6	1.565617
C5	C7	1.541353
C5	C11	1.530580
C5	C12	1.524103
C6	C10	1.538862
C6	C8	1.513813
C7	C9	1.544633
C7	H17	1.092352
C7	H16	1.090913
C8	C9	1.504811
C8	C13	1.330425
C9	H19	1.093134
C9	H18	1.090107
C10	H21	1.090571
C10	H20	1.088498
C11	H22	1.091500
C11	H23	1.091086
C11	H24	1.090890
C12	H27	1.091425
C12	H25	1.091403
C12	H26	1.090974
C13	C31	1.479523
C13	H42	1.087724
C14	H29	1.078323
C15	H30	1.078740
C31	C34	1.395150
C31	C33	1.391870
C32	Cl41	1.727431
C32	C35	1.385967
C32	C36	1.385642
C33	C36	1.385120
C33	H37	1.079589
C34	C35	1.386017
C34	H38	1.083398
C35	H39	1.081275
C36	H40	1.081206

Total SCF energy

	Value	Units
Total Energy	-1359.59293947	Eh
Nuclear Repulsion	2004.24442192	Eh
Electronic Energy	-3363.83736139	Eh
One Electron Energy	-5839.32761658	Eh
Two Electron Energy	2475.49025520	Eh
Potential Energy	-2714.58421607	Eh
Kinetic Energy	1354.99127660	Eh
Virial Ratio	2.00339608
Dispersion correction	-0.025938808	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	37.03907	-35.47992	1.55915
y	3.81765	-2.90042	0.91723
z	2.25131	-1.91476	0.33655
μ [Debye]			4.67685

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1359.59293947	Eh
Final Single Point Energy	-1359.61887828
Nuclear Repulsion	2004.24442192	Eh
Dispersion correction	-0.025938808	Eh

Report data

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