prochloraz_CONF101_gas

Title:	prochloraz_CONF101_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435009
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_CONF101_gas
Cl	1.772659	-0.250600	-2.766066
Cl	0.955376	-2.743644	1.930427
Cl	3.211628	2.121051	1.812370
O	0.836557	-2.461893	-0.955446
O	-2.325244	-0.067499	-2.324059
N	-1.609995	-0.654941	-0.244559
N	-1.831983	1.600487	-0.869449
N	-2.236627	3.766110	-0.996855
C	-1.949012	-0.418900	1.159465
C	-1.587273	-2.052445	-0.665017
C	-3.429151	-0.614114	1.465423
C	-0.438008	-2.399732	-1.594588
C	-1.955508	0.236757	-1.217258
C	-3.723413	-0.404469	2.943169
C	1.345251	-1.378222	-0.353336
C	-0.868769	2.226620	-0.104282
C	-2.614098	2.593705	-1.393451
C	1.838182	-0.272625	-1.048299
C	1.490358	-1.372021	1.035158
C	-1.142605	3.552654	-0.201112
C	2.414565	0.803434	-0.393630
C	2.065618	-0.311388	1.712970
C	2.514441	0.778345	0.986447
H	-1.347535	-1.102832	1.759572
H	-1.649313	0.583030	1.458559
H	-2.517064	-2.327712	-1.171721
H	-1.516666	-2.667130	0.232245
H	-3.746088	-1.616390	1.164026
H	-4.016400	0.088555	0.867750
H	-0.597510	-3.410950	-1.968070
H	-0.416560	-1.735630	-2.458217
H	-4.783778	-0.532886	3.156051
H	-3.175369	-1.115174	3.563605
H	-3.443985	0.599599	3.265472
H	-0.073842	1.690404	0.382847
H	-3.443142	2.377744	-2.048499
H	-0.604009	4.370097	0.250841
H	2.777205	1.649342	-0.959651
H	2.160685	-0.338806	2.788898

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	1.719157
Cl2	C19	1.723097
Cl3	C23	1.723682
O4	C15	1.340018
O4	C12	1.427194
O5	C13	1.205937
N6	C9	1.463534
N6	C10	1.459561
N6	C13	1.364056
N7	C13	1.412795
N7	C17	1.368490
N7	C16	1.380328
N8	C17	1.293950
N8	C20	1.369545
C9	H24	1.090718
C9	C11	1.523985
C9	H25	1.087723
C10	H27	1.089909
C10	H26	1.094090
C10	C12	1.518394
C11	C14	1.521274
C11	H28	1.093548
C11	H29	1.093535
C12	H31	1.089654
C12	H30	1.089721
C14	H34	1.090922
C14	H32	1.089121
C14	H33	1.091052
C15	C18	1.395815
C15	C19	1.396070
C16	H35	1.075514
C16	C20	1.357471
C17	H36	1.078444
C18	C21	1.385176
C19	C22	1.383942
C20	H37	1.078221
C21	H38	1.080485
C21	C23	1.383914
C22	H39	1.080468
C22	C23	1.384484

Total SCF energy

	Value	Units
Total Energy	-2276.63686476	Eh
Nuclear Repulsion	2552.88011005	Eh
Electronic Energy	-4829.51697480	Eh
One Electron Energy	-8203.97619531	Eh
Two Electron Energy	3374.45922051	Eh
Potential Energy	-4547.51334071	Eh
Kinetic Energy	2270.87647595	Eh
Virial Ratio	2.00253664
Dispersion correction	-0.026855708	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-33.02371	32.90650	-0.11722
y	-2.19088	0.98936	-1.20152
z	8.54144	-7.37761	1.16383
μ [Debye]			4.26226

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2276.63686476	Eh
Final Single Point Energy	-2276.66372047
Nuclear Repulsion	2552.88011005	Eh
Dispersion correction	-0.026855708	Eh

Report data

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