prochloraz_CONF150_gas

Title:	prochloraz_CONF150_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435003
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H16Cl3N3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

39
prochloraz_CONF150_gas
Cl	0.974797	-2.873315	-1.920738
Cl	1.960692	0.066896	2.476031
Cl	2.931257	2.100061	-2.378897
O	1.069211	-2.360310	0.929316
O	-2.172242	-0.108544	2.485833
N	-1.524202	-0.689559	0.387177
N	-1.883250	1.561876	0.980439
N	-2.529207	3.671283	1.047654
C	-1.802658	-0.450946	-1.033328
C	-1.389362	-2.071630	0.838143
C	-3.275865	-0.237229	-1.360331
C	-0.148496	-2.330969	1.673230
C	-1.876709	0.198151	1.356490
C	-4.180076	-1.379359	-0.921855
C	1.454081	-1.300548	0.205993
C	-0.995050	2.270536	0.199010
C	-2.772412	2.475141	1.478193
C	1.495929	-1.405284	-1.185993
C	1.917304	-0.109032	0.766523
C	-1.415255	3.560440	0.260221
C	1.951645	-0.376298	-1.991774
C	2.374147	0.937532	-0.017791
C	2.379143	0.797296	-1.395101
H	-1.218617	0.387879	-1.406915
H	-1.433884	-1.323876	-1.570512
H	-1.375617	-2.715725	-0.039443
H	-2.254390	-2.369042	1.436746
H	-3.347212	-0.104457	-2.443038
H	-3.622681	0.702986	-0.925151
H	-0.085882	-1.631712	2.506687
H	-0.225292	-3.332403	2.096069
H	-5.207465	-1.202532	-1.238404
H	-3.865087	-2.330761	-1.354172
H	-4.196843	-1.494829	0.162535
H	-0.138063	1.818695	-0.267094
H	-3.574368	2.184828	2.138234
H	-0.969328	4.420468	-0.212989
H	1.969665	-0.492024	-3.065871
H	2.722239	1.848831	0.447410

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	C18	1.722366
Cl2	C19	1.719084
Cl3	C23	1.723334
O4	C15	1.339558
O4	C12	1.427263
O5	C13	1.206987
N6	C10	1.460025
N6	C9	1.467075
N6	C13	1.360830
N7	C13	1.414639
N7	C17	1.368364
N7	C16	1.379032
N8	C17	1.294322
N8	C20	1.368658
C9	C11	1.524121
C9	H25	1.089297
C9	H24	1.088255
C10	H26	1.088671
C10	H27	1.093185
C10	C12	1.518017
C11	H29	1.092551
C11	H28	1.093148
C11	C14	1.521289
C12	H30	1.089739
C12	H31	1.089752
C14	H34	1.090649
C14	H32	1.089495
C14	H33	1.091459
C15	C19	1.395880
C15	C18	1.396548
C16	H35	1.075100
C16	C20	1.358003
C17	H36	1.078457
C18	C21	1.384114
C19	C22	1.385334
C20	H37	1.078159
C21	H38	1.080464
C21	C23	1.384231
C22	H39	1.080762
C22	C23	1.384440

Total SCF energy

	Value	Units
Total Energy	-2276.63495014	Eh
Nuclear Repulsion	2563.75230490	Eh
Electronic Energy	-4840.38725504	Eh
One Electron Energy	-8225.61601772	Eh
Two Electron Energy	3385.22876268	Eh
Potential Energy	-4547.50938653	Eh
Kinetic Energy	2270.87443639	Eh
Virial Ratio	2.00253669
Dispersion correction	-0.028028723	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-33.22502	33.25343	0.02840
y	-4.35939	3.15160	-1.20779
z	-1.18379	0.05320	-1.13059
μ [Debye]			4.20573

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2276.63495014	Eh
Final Single Point Energy	-2276.66297886
Nuclear Repulsion	2563.7523049	Eh
Dispersion correction	-0.028028723	Eh

Report data

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