cyproconazole_RS_CONF9_gas

Title:	cyproconazole_RS_CONF9_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210278
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_CONF9_gas
Cl	-4.627099	-1.588036	0.147679
O	1.636994	0.141967	-1.448085
N	0.541955	2.170515	0.409199
N	0.496683	2.652874	-0.836773
N	-1.075901	3.621695	0.422445
C	3.528249	-0.886311	0.698687
C	4.725404	-1.762074	0.470343
C	4.532732	-0.530310	-0.354077
C	2.106751	-1.316033	0.373409
C	1.236720	-0.137030	-0.136834
C	2.026048	-2.497617	-0.588132
C	1.463900	1.111688	0.744914
C	-0.241718	-0.516244	-0.070415
C	-0.861097	-0.775341	1.150668
C	-1.013229	-0.607896	-1.221585
C	-2.203183	-1.105137	1.228602
C	-2.359265	-0.937840	-1.162561
C	-0.410956	2.752585	1.143303
C	-2.950273	-1.181780	0.063994
C	-0.488278	3.519747	-0.782076
H	3.599495	-0.296412	1.608210
H	4.591306	-2.720070	-0.013371
H	5.497990	-1.762803	1.228164
H	5.180953	0.318804	-0.178464
H	4.245270	-0.652450	-1.389015
H	1.660503	-1.646275	1.318351
H	2.460411	-3.386465	-0.132590
H	2.546450	-2.307492	-1.526085
H	0.990867	-2.734810	-0.831335
H	2.482079	1.476500	0.606135
H	1.330945	0.885609	1.803134
H	1.321304	1.027615	-1.686941
H	-0.295505	-0.731372	2.074458
H	-0.561141	-0.432063	-2.187192
H	-2.664802	-1.301269	2.186442
H	-2.943202	-1.004095	-2.070186
H	-0.580276	2.518443	2.182865
H	-0.786861	4.097500	-1.642406

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	1.727366
O2	C10	1.399085
O2	H32	0.970095
N3	C12	1.443538
N3	N4	1.336849
N3	C18	1.336321
N4	C20	1.313244
N5	C20	1.344085
N5	C18	1.310397
C6	C9	1.520238
C6	C7	1.500760
C6	C8	1.498010
C6	H21	1.086411
C7	C8	1.494668
C7	H23	1.082212
C7	H22	1.081535
C8	H24	1.082601
C8	H25	1.081041
C9	C10	1.551564
C9	C11	1.525521
C9	H26	1.095953
C10	C12	1.545441
C10	C13	1.527741
C11	H29	1.089499
C11	H28	1.089368
C11	H27	1.089147
C12	H30	1.090429
C12	H31	1.090238
C13	C14	1.393487
C13	C15	1.388820
C14	C16	1.384209
C14	H33	1.084074
C15	C17	1.387141
C15	H34	1.080601
C16	C19	1.385760
C16	H35	1.081211
C17	C19	1.383197
C17	H36	1.081275
C18	H37	1.078972
C20	H38	1.078480

Total SCF energy

	Value	Units
Total Energy	-1282.15658282	Eh
Nuclear Repulsion	1721.37886873	Eh
Electronic Energy	-3003.53545155	Eh
One Electron Energy	-5171.01924566	Eh
Two Electron Energy	2167.48379411	Eh
Potential Energy	-2560.05904834	Eh
Kinetic Energy	1277.90246553	Eh
Virial Ratio	2.00332898
Dispersion correction	-0.021198408	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	32.62123	-31.68095	0.94028
y	-5.77881	5.51321	-0.26561
z	0.93638	-0.17259	0.76379
μ [Debye]			3.15230

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1282.15658282	Eh
Final Single Point Energy	-1282.17778123
Nuclear Repulsion	1721.37886873	Eh
Dispersion correction	-0.021198408	Eh

Report data

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