metconazole_cis_CONF9_water

Title:	metconazole_cis_CONF9_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/465567
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C17H23ClN3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

45
metconazole_cis_CONF9_water
Cl	-4.963046	-0.028277	-1.328616
O	2.164303	0.145271	1.735970
N	0.138899	-1.415241	0.644949
N	-0.129879	-1.149050	1.926095
N	-1.922758	-2.025080	1.056503
C	2.245931	-0.049953	0.333108
C	3.736656	-0.221752	-0.103610
C	1.801232	1.203040	-0.451518
C	4.241737	1.228727	-0.041781
C	3.047889	2.115283	-0.426040
C	1.468246	-1.331763	0.045865
C	0.563454	1.959718	0.027807
C	3.853921	-0.745666	-1.538834
C	4.539656	-1.138746	0.811402
C	-0.788766	1.386411	-0.304681
C	-0.963787	-1.950433	0.145947
C	-1.810644	1.415617	0.641316
C	-1.092611	0.902416	-1.576753
C	-3.095794	0.989161	0.337805
C	-2.367489	0.461800	-1.896364
C	-1.381985	-1.500746	2.144271
C	-3.363468	0.513686	-0.933831
H	1.636328	0.886799	-1.483542
H	5.103601	1.371049	-0.694758
H	4.583780	1.465510	0.969575
H	2.917454	2.921616	0.298953
H	3.181108	2.593415	-1.396226
H	2.023921	-2.201220	0.401186
H	1.305614	-1.450112	-1.022432
H	0.610737	2.951604	-0.433875
H	0.627570	2.142576	1.103065
H	3.492290	-1.770613	-1.639102
H	3.322658	-0.131870	-2.267052
H	4.904919	-0.750525	-1.831825
H	4.180586	-2.169944	0.784599
H	5.581017	-1.157337	0.484493
H	4.533994	-0.805835	1.848741
H	2.575344	0.981138	1.987915
H	-1.024042	-2.295552	-0.873520
H	-1.606497	1.789441	1.637567
H	-0.331325	0.868619	-2.346158
H	-3.872067	1.025021	1.090353
H	-2.579391	0.087693	-2.888961
H	-1.862934	-1.364494	3.099227
H	0.555997	-0.644606	2.488401

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
Cl1	C22	1.734425
O2	C6	1.418731
O2	H38	0.964938
N3	N4	1.335827
N3	C16	1.323386
N3	C11	1.460491
N4	C21	1.318734
N4	H45	1.020332
N5	C21	1.323103
N5	C16	1.324504
C6	C8	1.543822
C6	C11	1.526545
C6	C7	1.562849
C7	C13	1.532353
C7	C14	1.524117
C7	C9	1.537146
C8	C10	1.544989
C8	H23	1.091914
C8	C12	1.527877
C9	H25	1.093572
C9	C10	1.535874
C9	H24	1.090616
C10	H27	1.089779
C10	H26	1.092154
C11	H29	1.087067
C11	H28	1.091322
C12	H30	1.095091
C12	C15	1.505898
C12	H31	1.092578
C13	H34	1.091084
C13	H33	1.090545
C13	H32	1.091488
C14	H37	1.089465
C14	H36	1.091626
C14	H35	1.092254
C15	C18	1.394539
C15	C17	1.392838
C16	H39	1.077985
C17	C19	1.387658
C17	H40	1.083483
C18	H41	1.082905
C18	C20	1.386221
C19	C22	1.383757
C19	H42	1.081764
C20	C22	1.386051
C20	H43	1.081715
C21	H44	1.077876

Solvation input


CPCM Dielectric	-0.11307889Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
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	-1361.28728036	Eh
Nuclear Repulsion	2104.51035206	Eh
Electronic Energy	-3465.79763243	Eh
One Electron Energy	-6017.50106003	Eh
Two Electron Energy	2551.70342760	Eh
Potential Energy	-2717.74928942	Eh
Kinetic Energy	1356.46200906	Eh
Virial Ratio	2.00355725

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	44.09360	-41.07548	3.01812
y	3.81619	-4.65816	-0.84197
z	1.35638	0.51480	1.87118
μ [Debye]			9.27644

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1361.28728036	Eh
Dispersion correction	-0.02980062	Eh
Final Single Point Energy	-1361.31708099	Eh
CPCM Dielectric	-0.11307889	Eh
Nuclear Repulsion	2104.51035206	Eh

Report data

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