hexaconazole_CONF2_water

Title:	hexaconazole_CONF2_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208944
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C14H17Cl2N3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

37
hexaconazole_CONF2_water
Cl	0.372613	0.269363	-2.356147
Cl	-2.765142	3.572156	0.371103
O	1.247540	-1.515421	1.821043
N	-0.722853	-2.547745	-0.162240
N	-1.188118	-2.811711	1.064061
N	-2.885808	-2.572281	-0.375442
C	1.145826	-1.078354	0.483528
C	2.560036	-0.672906	0.053694
C	0.678415	-2.272123	-0.375143
C	3.155369	0.473658	0.863010
C	0.162108	0.099184	0.388280
C	4.597237	0.787209	0.472708
C	-0.227469	0.737266	-0.791667
C	-0.395959	0.604597	1.562283
C	4.755165	1.304748	-0.950018
C	-1.123052	1.797329	-0.808017
C	-1.287915	1.662625	1.581483
C	-1.745048	-2.386994	-0.998838
C	-1.649342	2.252915	0.385621
C	-2.485088	-2.820208	0.882429
H	2.551734	-0.415338	-1.004941
H	3.199589	-1.557217	0.145790
H	1.266327	-3.148723	-0.101775
H	0.824025	-2.107637	-1.437845
H	2.549300	1.375875	0.732823
H	3.123426	0.231702	1.927266
H	5.214442	-0.105896	0.610194
H	4.989395	1.534146	1.167452
H	0.434124	-1.992375	2.050332
H	-0.116542	0.169574	2.509680
H	5.788469	1.589940	-1.151988
H	4.477514	0.558418	-1.695572
H	4.132236	2.185510	-1.119276
H	-1.400750	2.258836	-1.745265
H	-1.687923	2.014944	2.521799
H	-1.618194	-2.164851	-2.046427
H	-3.167168	-3.017804	1.694226

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	C13	1.739721
Cl2	C19	1.727894
O3	C7	1.410787
O3	H29	0.970414
N4	C9	1.443900
N4	N5	1.337895
N4	C18	1.330646
N5	C20	1.309654
N6	C20	1.343236
N6	C18	1.313121
C7	C9	1.543008
C7	C11	1.537325
C7	C8	1.532689
C8	C10	1.524475
C8	H22	1.095224
C8	H21	1.089550
C9	H23	1.090320
C9	H24	1.085170
C10	C12	1.526314
C10	H25	1.094652
C10	H26	1.091881
C11	C13	1.396851
C11	C14	1.394691
C12	C15	1.522149
C12	H27	1.094295
C12	H28	1.092873
C13	C16	1.387829
C14	C17	1.383972
C14	H30	1.079296
C15	H33	1.091985
C15	H32	1.090848
C15	H31	1.090799
C16	C19	1.381778
C16	H34	1.080990
C17	C19	1.381723
C17	H35	1.080893
C18	H36	1.078370
C20	H37	1.078560

Solvation input


CPCM Dielectric	-0.02311436Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1703.70667265	Eh
Nuclear Repulsion	1907.26878943	Eh
Electronic Energy	-3610.97546208	Eh
One Electron Energy	-6126.35574589	Eh
Two Electron Energy	2515.38028381	Eh
Potential Energy	-3402.68978092	Eh
Kinetic Energy	1698.98310827	Eh
Virial Ratio	2.00278023
Dispersion correction	-0.021667820	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	32.02098	-30.89957	1.12141
y	-7.82681	7.54834	-0.27846
z	5.46709	-5.95744	-0.49035
μ [Debye]			3.19048

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1703.70667265	Eh
Final Single Point Energy	-1703.72834047
CPCM Dielectric	-0.02311436	Eh
Nuclear Repulsion	1907.26878943	Eh
Dispersion correction	-0.021667820	Eh

Report data

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