triadimenol_RR_CONF46_octanol

Title:	triadimenol_RR_CONF46_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/205751
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_CONF46_octanol
Cl	-5.384468	-0.827266	0.325966
O	3.446153	0.782950	0.738130
O	0.407294	-0.538123	-0.504770
N	1.097203	1.661887	-0.252478
N	1.135698	1.963143	-1.551248
N	0.963445	3.822346	-0.314187
C	3.042231	-1.614358	0.394197
C	2.716966	-0.155047	-0.019900
C	1.265533	0.294617	0.200484
C	2.531577	-2.616687	-0.645999
C	4.570157	-1.750175	0.441881
C	2.471760	-1.952184	1.771514
C	1.003339	2.778044	0.474686
C	-0.927226	-0.532154	-0.255490
C	1.041563	3.266729	-1.540824
C	-1.687281	-1.369935	-1.068185
C	-1.549687	0.217370	0.735195
C	-3.054669	-1.464206	-0.891650
C	-2.924719	0.123297	0.910392
C	-3.670026	-0.713245	0.100595
H	2.945069	-0.049476	-1.090074
H	1.051287	0.296443	1.275588
H	2.917884	-3.612952	-0.419506
H	1.446349	-2.695199	-0.674164
H	2.874804	-2.359884	-1.652191
H	5.020436	-1.164447	1.244398
H	5.036126	-1.449156	-0.501278
H	4.846747	-2.792135	0.614809
H	1.380619	-2.008553	1.768599
H	2.770947	-1.224127	2.528784
H	2.832568	-2.928144	2.103088
H	4.318484	0.891209	0.347457
H	0.968519	2.778975	1.553058
H	1.031983	3.843127	-2.453011
H	-1.203488	-1.953511	-1.841660
H	-1.005094	0.880447	1.392426
H	-3.631930	-2.122031	-1.527263
H	-3.399788	0.711413	1.684216

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	1.732947
O2	C8	1.409312
O2	H32	0.961929
O3	C9	1.388313
O3	C14	1.357615
N4	C9	1.450151
N4	C13	1.335434
N4	N5	1.333807
N5	C15	1.307022
N6	C15	1.348870
N6	C13	1.309381
C7	C8	1.551407
C7	C11	1.534691
C7	C10	1.532135
C7	C12	1.528583
C8	C9	1.535391
C8	H21	1.099295
C9	H22	1.096245
C10	H25	1.093698
C10	H23	1.092280
C10	H24	1.088429
C11	H27	1.094207
C11	H28	1.091827
C11	H26	1.090808
C12	H29	1.092600
C12	H30	1.092263
C12	H31	1.092072
C13	H33	1.078934
C14	C16	1.392851
C14	C17	1.389497
C15	H34	1.079079
C16	C18	1.381956
C16	H35	1.082996
C17	C19	1.389337
C17	H36	1.080835
C18	C20	1.388221
C18	H37	1.081651
C19	C20	1.382410
C19	H38	1.081839

Solvation input


CPCM Dielectric	-0.02836596Eh
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	-1319.32791876	Eh
Nuclear Repulsion	1728.04526473	Eh
Electronic Energy	-3047.37318348	Eh
One Electron Energy	-5236.73405219	Eh
Two Electron Energy	2189.36086870	Eh
Potential Energy	-2634.26084785	Eh
Kinetic Energy	1314.93292909	Eh
Virial Ratio	2.00334237
Dispersion correction	-0.020081495	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	35.42636	-33.92866	1.49770
y	-12.76808	11.55678	-1.21130
z	3.78064	-3.12971	0.65093
μ [Debye]			5.16809

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1319.32791876	Eh
Final Single Point Energy	-1319.34800025
CPCM Dielectric	-0.02836596	Eh
Nuclear Repulsion	1728.04526473	Eh
Dispersion correction	-0.020081495	Eh

Report data

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