cyproconazole_RS_CONF11_water

Title:	cyproconazole_RS_CONF11_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210271
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C15H18ClN3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

38
cyproconazole_RS_CONF11_water
Cl	-4.552139	-1.547653	0.353752
O	1.468293	0.148898	-1.783539
N	0.606784	2.149791	0.247660
N	-0.285304	2.433490	1.200094
N	-0.702507	3.640238	-0.643037
C	3.644673	-1.008474	-0.079224
C	4.383941	-0.354754	1.049077
C	4.618384	-1.799971	0.738396
C	2.169242	-1.332631	0.021411
C	1.268151	-0.148425	-0.419856
C	1.861144	-2.595230	-0.776627
C	1.588016	1.103133	0.423194
C	-0.197581	-0.502738	-0.248501
C	-0.681415	-0.862620	1.007161
C	-1.092762	-0.460041	-1.310617
C	-2.013161	-1.185854	1.202139
C	-2.432579	-0.779131	-1.132621
C	0.339816	2.868121	-0.842403
C	-2.882086	-1.142534	0.123453
C	-1.039806	3.330262	0.621444
H	3.996125	-0.758063	-1.077060
H	3.833459	-0.118724	1.951560
H	5.160394	0.359236	0.806244
H	5.558216	-2.084756	0.283846
H	4.216826	-2.535151	1.425705
H	1.949856	-1.534811	1.075633
H	2.089768	-2.467914	-1.835499
H	0.815300	-2.891637	-0.693672
H	2.465818	-3.424484	-0.408090
H	2.570539	1.494273	0.156920
H	1.611728	0.870126	1.485332
H	2.380774	0.433205	-1.909642
H	-0.021688	-0.896531	1.864794
H	-0.765469	-0.177563	-2.300089
H	-2.364963	-1.465070	2.185528
H	-3.111772	-0.742163	-1.973303
H	0.931310	2.821118	-1.741174
H	-1.871876	3.782728	1.137328

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	C19	1.733850
O2	C10	1.409996
O2	H32	0.964030
N3	C12	1.445379
N3	N4	1.335454
N3	C18	1.332482
N4	C20	1.307023
N5	C20	1.344904
N5	C18	1.312383
C6	C9	1.513969
C6	C7	1.498976
C6	C8	1.497693
C6	H21	1.087153
C7	C8	1.496709
C7	H22	1.083151
C7	H23	1.082418
C8	H25	1.083574
C8	H24	1.082129
C9	C10	1.552104
C9	C11	1.525105
C9	H26	1.095624
C10	C12	1.542545
C10	C13	1.517653
C11	H27	1.090728
C11	H29	1.090464
C11	H28	1.090196
C12	H30	1.090525
C12	H31	1.087654
C13	C14	1.392946
C13	C15	1.389699
C14	C16	1.384212
C14	H33	1.082554
C15	C17	1.388744
C15	H34	1.079801
C16	C19	1.385811
C16	H35	1.081101
C17	C19	1.382693
C17	H36	1.081395
C18	H37	1.076970
C20	H38	1.078519

Solvation input


CPCM Dielectric	-0.03455128Eh
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	-1282.17444774	Eh
Nuclear Repulsion	1722.97129282	Eh
Electronic Energy	-3005.14574056	Eh
One Electron Energy	-5174.35947170	Eh
Two Electron Energy	2169.21373114	Eh
Potential Energy	-2560.10363779	Eh
Kinetic Energy	1277.92919006	Eh
Virial Ratio	2.00332198
Dispersion correction	-0.021576056	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	33.70229	-30.64417	3.05812
y	-6.35583	5.47670	-0.87914
z	-0.10193	0.21746	0.11553
μ [Debye]			8.09328

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1282.17444774	Eh
Final Single Point Energy	-1282.19602379
CPCM Dielectric	-0.03455128	Eh
Nuclear Repulsion	1722.97129282	Eh
Dispersion correction	-0.021576056	Eh

Report data

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