oxpoconazole_CONF72_gas

Title:	oxpoconazole_CONF72_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212237
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_CONF72_gas
Cl	-5.428135	3.302081	1.550385
O	1.977806	1.435024	0.562985
O	3.259624	-2.181410	-1.617757
N	2.636949	-0.613810	-0.097644
N	1.536024	-2.691969	-0.235795
N	-0.193558	-4.053069	-0.363020
C	1.611142	0.089499	0.732059
C	3.723265	0.320970	-0.471363
C	3.372522	1.485974	0.455262
C	0.171494	-0.050334	0.244861
C	1.709787	-0.278290	2.213961
C	5.103428	-0.236049	-0.152874
C	3.629836	0.778139	-1.927923
C	-0.067848	0.295594	-1.217520
C	2.554045	-1.810656	-0.712509
C	-1.514213	0.026980	-1.643214
C	-2.515648	0.831664	-0.862775
C	1.419147	-3.289868	0.994968
C	0.552110	-3.216397	-1.018090
C	-2.644031	2.201473	-1.076711
C	-3.312225	0.245556	0.114211
C	0.344237	-4.119844	0.889951
C	-3.534122	2.966779	-0.342509
C	-4.209404	0.995120	0.860620
C	-4.313693	2.355543	0.627274
H	3.864606	1.381956	1.432831
H	3.658381	2.451266	0.036034
H	-0.422845	0.619031	0.873391
H	-0.198428	-1.053033	0.465166
H	1.193693	0.481784	2.801075
H	2.743672	-0.330651	2.556804
H	1.234316	-1.232126	2.426447
H	5.848688	0.555290	-0.251483
H	5.385061	-1.040520	-0.827719
H	5.148814	-0.610485	0.870846
H	4.398190	1.529342	-2.119339
H	3.786273	-0.041341	-2.623163
H	2.661435	1.233636	-2.137448
H	0.178687	1.345448	-1.391720
H	0.590298	-0.282919	-1.871635
H	-1.731914	-1.038740	-1.530900
H	-1.614793	0.249619	-2.708680
H	2.122067	-3.117435	1.790282
H	0.432930	-2.931381	-2.052061
H	-2.038607	2.684709	-1.834765
H	-3.234773	-0.819273	0.298841
H	-0.060985	-4.772472	1.646508
H	-3.624353	4.028967	-0.523367
H	-4.822987	0.523353	1.615644

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	1.729176
O2	C7	1.404801
O2	C9	1.399797
O3	C15	1.206140
N4	C7	1.495102
N4	C8	1.481068
N4	C15	1.348100
N5	C15	1.428403
N5	C18	1.373288
N5	C19	1.362019
N6	C22	1.365144
N6	C19	1.298136
C7	C11	1.530044
C7	C10	1.526270
C8	C13	1.529477
C8	C9	1.529343
C8	C12	1.522023
C9	H26	1.099367
C9	H27	1.090530
C10	C14	1.521680
C10	H28	1.093773
C10	H29	1.091230
C11	H31	1.090505
C11	H30	1.090307
C11	H32	1.086750
C12	H33	1.091491
C12	H35	1.090993
C12	H34	1.087155
C13	H36	1.091473
C13	H38	1.090495
C13	H37	1.085992
C14	C16	1.531450
C14	H40	1.093481
C14	H39	1.092391
C16	C17	1.503154
C16	H41	1.093511
C16	H42	1.093116
C17	C20	1.392346
C17	C21	1.390165
C18	C22	1.362101
C18	H43	1.075339
C19	H44	1.079136
C20	C23	1.384561
C20	H45	1.083836
C21	C24	1.387048
C21	H46	1.083489
C22	H47	1.078196
C23	C25	1.386297
C23	H48	1.081247
C24	C25	1.384224
C24	H49	1.081254

Total SCF energy

	Value	Units
Total Energy	-1513.49349126	Eh
Nuclear Repulsion	2434.94854022	Eh
Electronic Energy	-3948.44203147	Eh
One Electron Energy	-6906.57587822	Eh
Two Electron Energy	2958.13384675	Eh
Potential Energy	-3021.69119162	Eh
Kinetic Energy	1508.19770036	Eh
Virial Ratio	2.00351134
Dispersion correction	-0.030278555	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	31.43680	-30.12777	1.30903
y	-4.47998	5.46373	0.98375
z	-4.83596	5.40335	0.56739
μ [Debye]			4.40491

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.49349126	Eh
Final Single Point Energy	-1513.52376981
Nuclear Repulsion	2434.94854022	Eh
Dispersion correction	-0.030278555	Eh

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