oxpoconazole_CONF166_gas

Title:	oxpoconazole_CONF166_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212387
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C19H24ClN3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
oxpoconazole_CONF166_gas
Cl	-5.758057	2.867727	1.409513
O	1.453589	1.216636	0.742560
O	3.359725	-1.930564	-1.677057
N	2.468828	-0.634566	-0.038922
N	1.803232	-2.876353	-0.329450
N	0.456507	-4.606575	-0.559265
C	1.308990	-0.182504	0.788946
C	3.385433	0.496896	-0.306129
C	2.824683	1.503205	0.698138
C	-0.064189	-0.540734	0.223120
C	1.409610	-0.640290	2.245953
C	4.833747	0.153241	0.012808
C	3.250173	1.053680	-1.724558
C	-0.346060	-0.176697	-1.233195
C	2.609403	-1.776882	-0.745149
C	-0.733403	1.283374	-1.504415
C	-1.982763	1.703266	-0.783245
C	1.818818	-3.545669	0.871127
C	0.984214	-3.584196	-1.158239
C	-3.237158	1.369813	-1.286391
C	-1.925722	2.404402	0.417436
C	0.977671	-4.602697	0.702946
C	-4.400377	1.721413	-0.621896
C	-3.079299	2.764886	1.097475
C	-4.312939	2.419942	0.571819
H	3.298978	1.391225	1.683015
H	2.959198	2.535533	0.374531
H	-0.801108	-0.058282	0.871571
H	-0.228425	-1.608405	0.366210
H	1.104028	-1.675734	2.368664
H	0.741951	-0.028632	2.852834
H	2.420145	-0.535648	2.641744
H	5.256282	-0.541749	-0.709017
H	4.923989	-0.283322	1.008348
H	5.439149	1.061172	-0.009178
H	3.877358	1.941214	-1.823914
H	3.567203	0.336189	-2.475455
H	2.223190	1.349245	-1.940514
H	0.505921	-0.431389	-1.870319
H	-1.165462	-0.813883	-1.575907
H	-0.884113	1.396676	-2.581186
H	0.085951	1.948725	-1.236304
H	2.450311	-3.249565	1.689621
H	0.809051	-3.283053	-2.179455
H	-3.311763	0.828422	-2.222470
H	-0.961632	2.671166	0.832847
H	0.731043	-5.369436	1.419763
H	-5.366822	1.459114	-1.029735
H	-3.018307	3.312206	2.028075

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	C25	1.729338
O2	C7	1.407357
O2	C9	1.401426
O3	C15	1.206256
N4	C7	1.494975
N4	C8	1.480463
N4	C15	1.350335
N5	C15	1.425326
N5	C18	1.374632
N5	C19	1.363350
N6	C22	1.365578
N6	C19	1.297113
C7	C11	1.530543
C7	C10	1.527779
C8	C13	1.529786
C8	C9	1.528284
C8	C12	1.522312
C9	H26	1.098853
C9	H27	1.090191
C10	C14	1.527360
C10	H28	1.093754
C10	H29	1.089665
C11	H32	1.090313
C11	H31	1.090045
C11	H30	1.086546
C12	H35	1.091482
C12	H34	1.090794
C12	H33	1.087464
C13	H36	1.091306
C13	H38	1.090270
C13	H37	1.085886
C14	C16	1.534732
C14	H39	1.093923
C14	H40	1.093104
C16	C17	1.502430
C16	H41	1.093154
C16	H42	1.088998
C17	C20	1.392068
C17	C21	1.391575
C18	C22	1.361294
C18	H43	1.075357
C19	H44	1.079005
C20	C23	1.385011
C20	H45	1.083935
C21	C24	1.386774
C21	H46	1.083143
C22	H47	1.078212
C23	C25	1.385837
C23	H48	1.081272
C24	C25	1.384618
C24	H49	1.081340

Total SCF energy

	Value	Units
Total Energy	-1513.49127303	Eh
Nuclear Repulsion	2441.02048930	Eh
Electronic Energy	-3954.51176233	Eh
One Electron Energy	-6918.64182223	Eh
Two Electron Energy	2964.13005990	Eh
Potential Energy	-3021.68570952	Eh
Kinetic Energy	1508.19443649	Eh
Virial Ratio	2.00351204
Dispersion correction	-0.030882331	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	30.73230	-29.55349	1.17881
y	-1.74660	2.92566	1.17906
z	-3.31441	4.02151	0.70710
μ [Debye]			4.60323

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.49127303	Eh
Final Single Point Energy	-1513.52215536
Nuclear Repulsion	2441.0204893	Eh
Dispersion correction	-0.030882331	Eh

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