prochloraz_CONF124_gas

Title:	prochloraz_CONF124_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435004
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_CONF124_gas
Cl	0.329144	-2.359286	-2.329788
Cl	2.564339	-0.505688	2.200824
Cl	2.672816	2.463203	-2.249426
O	1.046359	-2.460373	0.475852
O	-1.515304	-0.188158	2.786461
N	-1.579520	-0.825507	0.598197
N	-1.548768	1.440105	1.207602
N	-0.983909	3.291023	0.146349
C	-2.454420	-0.645520	-0.562249
C	-1.353862	-2.209238	1.001568
C	-3.916700	-0.963058	-0.271722
C	0.052530	-2.489906	1.498233
C	-1.561477	0.088289	1.614114
C	-4.779625	-0.789356	-1.512723
C	1.391588	-1.299668	-0.099506
C	-2.010402	2.488165	1.973409
C	-0.922197	1.999617	0.123649
C	1.134620	-1.109792	-1.458921
C	2.097693	-0.290667	0.558123
C	-1.669029	3.609603	1.290278
C	1.530194	0.031587	-2.133790
C	2.488086	0.870212	-0.090586
C	2.197028	1.024114	-1.434093
H	-2.377672	0.372117	-0.938459
H	-2.078594	-1.288727	-1.358597
H	-1.555650	-2.839138	0.135155
H	-2.048828	-2.513849	1.790625
H	-4.277454	-0.307078	0.525579
H	-4.013039	-1.985698	0.103035
H	0.313728	-1.837007	2.329610
H	0.079597	-3.513434	1.871750
H	-4.736007	0.234149	-1.887784
H	-4.457213	-1.450046	-2.318865
H	-5.823650	-1.016422	-1.301098
H	-2.524398	2.331803	2.905012
H	-0.416283	1.404094	-0.620185
H	-1.874676	4.633607	1.556876
H	1.317290	0.143655	-3.187152
H	3.019903	1.638900	0.451164

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	1.722915
Cl2	C19	1.721180
Cl3	C23	1.721081
O4	C15	1.340692
O4	C12	1.426125
O5	C13	1.205385
N6	C9	1.464404
N6	C13	1.366542
N6	C10	1.458884
N7	C13	1.411673
N7	C16	1.377678
N7	C17	1.371349
N8	C17	1.293079
N8	C20	1.370933
C9	H24	1.087662
C9	C11	1.524303
C9	H25	1.090473
C10	C12	1.517692
C10	H26	1.090029
C10	H27	1.094704
C11	H29	1.093397
C11	C14	1.521478
C11	H28	1.093683
C12	H30	1.088894
C12	H31	1.089889
C14	H33	1.091020
C14	H34	1.089189
C14	H32	1.090933
C15	C19	1.396117
C15	C18	1.396458
C16	C20	1.356771
C16	H35	1.075419
C17	H36	1.078835
C18	C21	1.383717
C19	C22	1.385955
C20	H37	1.077938
C21	C23	1.385407
C21	H38	1.080490
C22	H39	1.080372
C22	C23	1.383261

Total SCF energy

	Value	Units
Total Energy	-2276.63679415	Eh
Nuclear Repulsion	2556.38149046	Eh
Electronic Energy	-4833.01828461	Eh
One Electron Energy	-8211.48095178	Eh
Two Electron Energy	3378.46266717	Eh
Potential Energy	-4547.50825381	Eh
Kinetic Energy	2270.87145966	Eh
Virial Ratio	2.00253882
Dispersion correction	-0.026638021	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-37.21815	36.18558	-1.03257
y	-4.97865	3.96789	-1.01076
z	3.26848	-3.54491	-0.27643
μ [Debye]			3.73933

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2276.63679415	Eh
Final Single Point Energy	-2276.66343217
Nuclear Repulsion	2556.38149046	Eh
Dispersion correction	-0.026638021	Eh

Report data

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