triadimenol_RR_CONF34_gas

Title:	triadimenol_RR_CONF34_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/205782
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C14H18ClN3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

38
triadimenol_RR_CONF34_gas
Cl	-5.356353	0.228266	0.571854
O	3.561113	0.520322	-0.244218
O	0.290110	-0.902892	-0.497948
N	1.020661	1.306907	-0.629719
N	1.447913	1.540825	-1.877149
N	0.276756	3.291937	-1.112362
C	3.104835	-1.565224	0.799107
C	2.633785	-0.525913	-0.244267
C	1.212316	0.026268	0.009467
C	2.143698	-2.752041	0.895817
C	4.465549	-2.096336	0.332920
C	3.269531	-0.934295	2.184472
C	0.315187	2.361657	-0.195002
C	-1.023934	-0.636366	-0.235177
C	0.984163	2.742466	-2.120652
C	-1.568953	-0.925599	1.008455
C	-1.816055	-0.081180	-1.229534
C	-2.905567	-0.660431	1.259208
C	-3.153934	0.181657	-0.984206
C	-3.691017	-0.105289	0.260887
H	2.594723	-1.028235	-1.222445
H	1.042125	0.207291	1.077823
H	1.185840	-2.493149	1.346315
H	1.938889	-3.195064	-0.079500
H	2.588406	-3.527199	1.522334
H	4.393623	-2.557361	-0.654796
H	4.827388	-2.860904	1.022749
H	5.215461	-1.309160	0.283027
H	3.961844	-0.093853	2.171475
H	3.660112	-1.675407	2.883916
H	2.322013	-0.584208	2.600979
H	3.448331	1.020010	-1.059425
H	-0.144029	2.403045	0.780911
H	1.167892	3.244032	-3.057966
H	-0.956607	-1.374599	1.780795
H	-1.383476	0.141988	-2.196248
H	-3.334696	-0.889975	2.224590
H	-3.773037	0.615133	-1.757127

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	1.726645
O2	C8	1.398050
O2	H32	0.962793
O3	C9	1.404020
O3	C14	1.366308
N4	C9	1.444066
N4	C13	1.341331
N4	N5	1.339158
N5	C15	1.310839
N6	C15	1.348700
N6	C13	1.307076
C7	C8	1.546184
C7	C11	1.533282
C7	C12	1.531154
C7	C10	1.530252
C8	C9	1.545917
C8	H21	1.100312
C9	H22	1.096868
C10	H25	1.091402
C10	H24	1.090623
C10	H23	1.089709
C11	H26	1.092383
C11	H27	1.091492
C11	H28	1.088349
C12	H31	1.092625
C12	H30	1.091340
C12	H29	1.088949
C13	H33	1.079351
C14	C16	1.388280
C14	C17	1.387239
C15	H34	1.078834
C16	C18	1.385543
C16	H35	1.083087
C17	C19	1.385348
C17	H36	1.082342
C18	C20	1.386275
C18	H37	1.081113
C19	C20	1.386020
C19	H38	1.081017

Total SCF energy

	Value	Units
Total Energy	-1319.30322532	Eh
Nuclear Repulsion	1741.58926974	Eh
Electronic Energy	-3060.89249507	Eh
One Electron Energy	-5263.36517552	Eh
Two Electron Energy	2202.47268045	Eh
Potential Energy	-2634.26643022	Eh
Kinetic Energy	1314.96320489	Eh
Virial Ratio	2.00330049
Dispersion correction	-0.020859256	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	34.93249	-34.75235	0.18014
y	-14.12141	13.52712	-0.59428
z	7.11440	-6.72683	0.38757
μ [Debye]			1.86062

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1319.30322532	Eh
Final Single Point Energy	-1319.32408458
Nuclear Repulsion	1741.58926974	Eh
Dispersion correction	-0.020859256	Eh

Report data

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