triticonazole_E_CONF13_gas

Title:	triticonazole_E_CONF13_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/432705
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H20ClN3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

42
triticonazole_E_CONF13_gas
O	0.896082	0.447680	-1.287735
N	0.924843	-2.279937	-0.323491
N	0.895621	-2.947119	0.833526
N	-0.990517	-3.305465	-0.324411
C	3.237050	0.765214	-0.519631
C	1.868662	0.019945	-0.382644
C	3.980681	0.329288	0.757335
C	1.582802	0.228117	1.090066
C	2.890415	0.048466	1.813787
C	2.060780	-1.475766	-0.686948
C	2.992666	2.275945	-0.490987
C	4.000206	0.423875	-1.793668
C	0.465416	0.640357	1.680431
C	-0.209253	-2.499119	-1.000845
C	-0.269343	-3.548290	0.789762
H	4.682767	1.097161	1.085042
H	4.579286	-0.565019	0.570616
H	2.960093	0.710864	2.676769
H	2.964293	-0.972408	2.197032
H	2.919768	-1.891055	-0.164078
H	2.235903	-1.595490	-1.756773
H	2.453568	2.597184	0.402435
H	3.946679	2.805419	-0.500746
H	2.431034	2.608334	-1.365028
H	4.913208	1.018458	-1.856837
H	4.304113	-0.622858	-1.838064
H	3.405625	0.642888	-2.682250
H	0.400713	1.188707	-0.928167
H	-0.418644	-2.051684	-1.959213
H	-0.607179	-4.191744	1.587109
C	-0.846633	0.912461	1.048907
C	-3.320261	1.456223	-0.110663
C	-1.210728	2.217851	0.719464
C	-1.761601	-0.107933	0.811031
C	-2.991013	0.153899	0.229068
C	-2.437457	2.495463	0.135210
H	-0.523491	3.031572	0.918808
H	-1.515522	-1.123647	1.084403
H	-3.683269	-0.654617	0.039322
H	-2.704020	3.510648	-0.124401
Cl	-4.848572	1.790683	-0.844131
H	0.511280	0.824168	2.751647

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	H28	0.961145
O1	C6	1.395729
N2	C10	1.438452
N2	C14	1.339038
N2	N3	1.335917
N3	C15	1.311664
N4	C15	1.349236
N4	C14	1.310775
C5	C12	1.523840
C5	C11	1.530638
C5	C6	1.564186
C5	C7	1.540669
C6	C10	1.538396
C6	C8	1.514571
C7	H17	1.092235
C7	C9	1.543901
C7	H16	1.090846
C8	C9	1.505290
C8	C13	1.329295
C9	H19	1.092940
C9	H18	1.090121
C10	H21	1.090655
C10	H20	1.087988
C11	H23	1.091136
C11	H22	1.091799
C11	H24	1.090807
C12	H27	1.091362
C12	H25	1.091372
C12	H26	1.090862
C13	H42	1.087839
C13	C31	1.481329
C14	H29	1.078198
C15	H30	1.078855
C31	C33	1.394683
C31	C34	1.391027
C32	Cl41	1.727881
C32	C36	1.385574
C32	C35	1.385593
C33	H37	1.083593
C33	C36	1.386826
C34	H38	1.080260
C34	C35	1.385168
C35	H39	1.081166
C36	H40	1.081228

Total SCF energy

	Value	Units
Total Energy	-1359.59302898	Eh
Nuclear Repulsion	2010.22490965	Eh
Electronic Energy	-3369.81793863	Eh
One Electron Energy	-5851.31157424	Eh
Two Electron Energy	2481.49363561	Eh
Potential Energy	-2714.58716391	Eh
Kinetic Energy	1354.99413493	Eh
Virial Ratio	2.00339403
Dispersion correction	-0.026236498	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	37.28175	-35.72506	1.55669
y	3.00061	-2.09955	0.90105
z	1.17104	-1.01134	0.15970
μ [Debye]			4.58981

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1359.59302898	Eh
Final Single Point Energy	-1359.61926548
Nuclear Repulsion	2010.22490965	Eh
Dispersion correction	-0.026236498	Eh

Report data

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