oxpoconazole_CONF323_water

Title:	oxpoconazole_CONF323_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211872
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_CONF323_water
Cl	-6.126775	0.968575	1.195236
O	2.750963	1.549096	0.238029
O	0.147045	-1.634243	0.706911
N	2.076375	-0.601909	0.098721
N	1.734870	-2.882304	-0.325609
N	2.268960	-5.017244	-0.353186
C	1.611269	0.762384	0.494096
C	3.534381	-0.587790	-0.200586
C	3.881639	0.742689	0.465994
C	0.481863	1.243228	-0.414549
C	1.252809	0.840218	1.975833
C	4.332653	-1.708424	0.448888
C	3.822041	-0.502355	-1.696111
C	0.197420	2.738427	-0.318289
C	1.255572	-1.647015	0.207802
C	-1.023937	3.148360	-1.148382
C	-2.312438	2.611717	-0.592440
C	1.902164	-3.219475	-1.646135
C	1.952438	-4.005437	0.404105
C	-2.909884	3.221467	0.509373
C	-2.923985	1.481280	-1.126600
C	2.231867	-4.539135	-1.636448
C	-4.079126	2.726208	1.064874
C	-4.094154	0.967205	-0.584302
C	-4.661862	1.597011	0.510245
H	4.078258	0.608373	1.537145
H	4.753734	1.216924	0.017165
H	-0.419918	0.680046	-0.170318
H	0.737216	0.998004	-1.449798
H	0.330844	0.312822	2.202394
H	1.116774	1.883248	2.261658
H	2.040573	0.427171	2.606591
H	4.292320	-2.642385	-0.108219
H	4.018397	-1.893105	1.476388
H	5.381563	-1.407890	0.477332
H	3.267279	0.306975	-2.170933
H	4.885583	-0.314014	-1.847546
H	3.586681	-1.428902	-2.214457
H	0.033180	3.040475	0.719629
H	1.059352	3.304816	-0.674585
H	-0.894132	2.811484	-2.179961
H	-1.070428	4.238944	-1.180682
H	1.725229	-2.526798	-2.450507
H	1.883873	-4.010981	1.480602
H	-2.459894	4.106013	0.944461
H	-2.485740	0.986962	-1.985079
H	2.434396	-5.169224	-2.487427
H	-4.528603	3.218814	1.916361
H	-4.552515	0.087366	-1.014923

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	1.734968
O2	C7	1.408328
O2	C9	1.407369
O3	C15	1.215773
N4	C7	1.494637
N4	C8	1.488478
N4	C15	1.333365
N5	C15	1.428353
N5	C18	1.373121
N5	C19	1.356925
N6	C22	1.369936
N6	C19	1.302854
C7	C10	1.527221
C7	C11	1.526465
C8	C9	1.528101
C8	C13	1.525334
C8	C12	1.521471
C9	H26	1.097299
C9	H27	1.089448
C10	C14	1.525055
C10	H29	1.094112
C10	H28	1.090886
C11	H32	1.090429
C11	H31	1.090006
C11	H30	1.086046
C12	H35	1.091486
C12	H34	1.090239
C12	H33	1.088245
C13	H37	1.090654
C13	H36	1.090060
C13	H38	1.087459
C14	C16	1.532584
C14	H39	1.093381
C14	H40	1.091178
C16	C17	1.502429
C16	H41	1.092927
C16	H42	1.092052
C17	C20	1.393818
C17	C21	1.391835
C18	C22	1.360257
C18	H43	1.076161
C19	H44	1.078693
C20	C23	1.385998
C20	H45	1.083612
C21	C24	1.388400
C21	H46	1.083234
C22	H47	1.078052
C23	C25	1.386463
C23	H48	1.081536
C24	C25	1.384551
C24	H49	1.081502

Solvation input


CPCM Dielectric	-0.03924769Eh
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	-1513.51135677	Eh
Nuclear Repulsion	2387.04449799	Eh
Electronic Energy	-3900.55585475	Eh
One Electron Energy	-6811.40336246	Eh
Two Electron Energy	2910.84750771	Eh
Potential Energy	-3021.67333812	Eh
Kinetic Energy	1508.16198136	Eh
Virial Ratio	2.00354695
Dispersion correction	-0.028294351	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	35.87046	-33.17600	2.69446
y	7.33289	-4.99148	2.34140
z	-5.95169	5.14714	-0.80455
μ [Debye]			9.30089

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.51135677	Eh
Final Single Point Energy	-1513.53965112
CPCM Dielectric	-0.03924769	Eh
Nuclear Repulsion	2387.04449799	Eh
Dispersion correction	-0.028294351	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License