triadimenol_RR_CONF6_octanol

Title:	triadimenol_RR_CONF6_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/205747
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_CONF6_octanol
Cl	-5.621635	-0.302807	0.525148
O	2.765401	-0.575614	-1.692006
O	0.074984	-0.876084	-0.719764
N	1.122792	1.120450	-0.158321
N	1.145951	1.965710	0.877659
N	1.061445	3.096121	-1.049743
C	3.564266	-1.013450	0.605263
C	2.400510	-1.022571	-0.411619
C	1.106379	-0.316664	0.045596
C	4.734241	-1.783138	-0.017698
C	4.040169	0.392756	0.976026
C	3.132611	-1.750710	1.874902
C	1.063168	1.811309	-1.305574
C	-1.222670	-0.683051	-0.365331
C	1.119023	3.136027	0.297019
C	-1.646613	0.047297	0.738511
C	-2.162179	-1.290300	-1.195066
C	-3.004664	0.160605	1.008651
C	-3.512569	-1.176740	-0.924053
C	-3.929223	-0.448969	0.181573
H	2.113231	-2.073211	-0.530173
H	0.940136	-0.470864	1.114356
H	5.148619	-1.281872	-0.893442
H	5.544250	-1.882075	0.707253
H	4.440702	-2.791251	-0.319912
H	4.937527	0.324169	1.593993
H	3.300824	0.950625	1.549374
H	4.313219	0.998739	0.107357
H	2.355085	-1.225610	2.432369
H	3.981407	-1.859105	2.552253
H	2.762495	-2.754489	1.653174
H	3.354904	0.182797	-1.619328
H	1.003437	1.354431	-2.279871
H	1.135149	4.053430	0.864505
H	-0.957657	0.544674	1.406882
H	-1.831068	-1.859055	-2.054663
H	-3.325320	0.732421	1.868817
H	-4.232071	-1.655668	-1.574151

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	1.733109
O2	C8	1.404388
O2	H32	0.963319
O3	C9	1.400893
O3	C14	1.358967
N4	C9	1.451602
N4	C13	1.340534
N4	N5	1.337257
N5	C15	1.306717
N6	C15	1.348583
N6	C13	1.310036
C7	C8	1.545464
C7	C10	1.532756
C7	C12	1.530314
C7	C11	1.530152
C8	C9	1.543414
C8	H21	1.095641
C9	H22	1.092549
C10	H25	1.092607
C10	H24	1.091539
C10	H23	1.090827
C11	H28	1.093781
C11	H26	1.091714
C11	H27	1.089301
C12	H31	1.092576
C12	H29	1.091351
C12	H30	1.091333
C13	H33	1.077757
C14	C17	1.392799
C14	C16	1.389821
C15	H34	1.078855
C16	C18	1.389286
C16	H35	1.081094
C17	C19	1.381990
C17	H36	1.082600
C18	C20	1.382190
C18	H37	1.081517
C19	C20	1.387682
C19	H38	1.081519

Solvation input


CPCM Dielectric	-0.02472657Eh
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	-1319.32704504	Eh
Nuclear Repulsion	1727.80348076	Eh
Electronic Energy	-3047.13052580	Eh
One Electron Energy	-5235.85809072	Eh
Two Electron Energy	2188.72756492	Eh
Potential Energy	-2634.26183225	Eh
Kinetic Energy	1314.93478721	Eh
Virial Ratio	2.00334029
Dispersion correction	-0.020344965	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	40.62265	-39.09680	1.52585
y	-7.57287	6.58447	-0.98840
z	5.42178	-4.76893	0.65286
μ [Debye]			4.90994

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1319.32704504	Eh
Final Single Point Energy	-1319.34739001
CPCM Dielectric	-0.02472657	Eh
Nuclear Repulsion	1727.80348076	Eh
Dispersion correction	-0.020344965	Eh

Report data

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