triadimenol_RR_CONF1_gas

Title:	triadimenol_RR_CONF1_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433056
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H18ClN3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

38
triadimenol_RR_CONF1_gas
Cl	-5.667089	-0.124018	0.530798
O	2.558154	-1.236731	-1.527618
O	0.026316	-0.976958	-0.554897
N	1.179355	1.024682	-0.206392
N	1.145664	1.976574	0.735647
N	1.415781	2.890572	-1.291376
C	3.611028	-0.803906	0.587102
C	2.314684	-1.205468	-0.146548
C	1.066170	-0.366472	0.160561
C	4.249045	0.479995	0.048754
C	3.331561	-0.645598	2.083975
C	4.606047	-1.955749	0.395979
C	1.342155	1.590749	-1.413571
C	-1.272676	-0.708686	-0.250018
C	1.294082	3.076134	0.039185
C	-1.690619	0.204642	0.709420
C	-2.216988	-1.431729	-0.972381
C	-3.047880	0.377525	0.946217
C	-3.566231	-1.254198	-0.735461
C	-3.980522	-0.348085	0.229683
H	2.057702	-2.210253	0.227224
H	0.871842	-0.376872	1.236395
H	4.405315	0.439644	-1.028293
H	3.671625	1.373218	0.280968
H	5.227854	0.614128	0.513464
H	2.823709	-1.519925	2.499839
H	2.730271	0.237515	2.305462
H	4.270937	-0.533592	2.627039
H	4.214249	-2.895000	0.793711
H	5.536273	-1.741454	0.924214
H	4.848608	-2.110413	-0.654600
H	1.862526	-1.746452	-1.951059
H	1.405307	1.031398	-2.331405
H	1.309573	4.048033	0.506689
H	-0.994256	0.809951	1.272881
H	-1.887629	-2.140412	-1.720866
H	-3.369955	1.091031	1.691743
H	-4.293913	-1.820755	-1.299520

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	C20	1.727827
O2	C8	1.402715
O2	H32	0.960737
O3	C14	1.360993
O3	C9	1.402095
N4	C13	1.343211
N4	N5	1.339653
N4	C9	1.443182
N5	C15	1.310007
N6	C13	1.307628
N6	C15	1.348939
C7	C11	1.530945
C7	C10	1.531433
C7	C12	1.534058
C7	C8	1.542726
C8	H21	1.102424
C8	C9	1.535258
C9	H22	1.093293
C10	H25	1.091794
C10	H23	1.089072
C10	H24	1.088662
C11	H28	1.090821
C11	H27	1.091098
C11	H26	1.093300
C12	H30	1.090997
C12	H29	1.092652
C12	H31	1.089253
C13	H33	1.076699
C14	C17	1.391519
C14	C16	1.389016
C15	H34	1.078604
C16	H35	1.081115
C16	C18	1.388567
C17	H36	1.082099
C17	C19	1.381342
C18	H37	1.081033
C18	C20	1.381938
C19	H38	1.081051
C19	C20	1.387148

Total SCF energy

	Value	Units
Total Energy	-1319.30663095	Eh
Nuclear Repulsion	1731.97623751	Eh
Electronic Energy	-3051.28286846	Eh
One Electron Energy	-5244.14164731	Eh
Two Electron Energy	2192.85877885	Eh
Potential Energy	-2634.26057745	Eh
Kinetic Energy	1314.95394649	Eh
Virial Ratio	2.00331014
Dispersion correction	-0.020627711	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	40.19251	-39.71975	0.47276
y	-6.78551	5.61223	-1.17329
z	4.73043	-4.49793	0.23250
μ [Debye]			3.26911

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1319.30663095	Eh
Final Single Point Energy	-1319.32725866
Nuclear Repulsion	1731.97623751	Eh
Dispersion correction	-0.020627711	Eh

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