prochloraz_CONF351_gas

Title:	prochloraz_CONF351_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/434977
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_CONF351_gas
Cl	1.190937	1.595722	0.664978
Cl	1.664610	-3.027570	-2.007613
Cl	5.985092	0.048041	-1.178501
O	0.243468	-0.896636	-0.586095
O	-2.301205	-0.237238	2.788344
N	-2.293885	-0.294313	0.522103
N	-2.906978	1.656625	1.687741
N	-2.939823	3.834813	1.334468
C	-2.832302	0.195151	-0.746620
C	-1.701397	-1.621456	0.551363
C	-4.353721	0.165460	-0.822419
C	-0.191214	-1.572405	0.592435
C	-2.474478	0.303137	1.723044
C	-4.949466	-1.217233	-0.603265
C	1.567019	-0.692753	-0.691093
C	-3.841239	2.181463	2.550974
C	-2.386403	2.714432	0.993633
C	2.167792	0.449316	-0.166800
C	2.381823	-1.607134	-1.354785
C	-3.858581	3.515739	2.296649
C	3.523190	0.691239	-0.312930
C	3.739392	-1.389771	-1.516376
C	4.297227	-0.238056	-0.987164
H	-2.465302	1.193597	-0.972087
H	-2.412720	-0.442042	-1.524091
H	-2.026816	-2.163665	-0.336425
H	-2.057792	-2.180448	1.416519
H	-4.635771	0.537601	-1.810816
H	-4.777435	0.873643	-0.106554
H	0.150077	-1.046348	1.488735
H	0.209856	-2.591164	0.621371
H	-6.033827	-1.194080	-0.706641
H	-4.568683	-1.938447	-1.329018
H	-4.730517	-1.600736	0.394098
H	-4.389753	1.565357	3.241545
H	-1.578325	2.602781	0.288006
H	-4.479893	4.268125	2.754903
H	3.964575	1.588302	0.096613
H	4.349038	-2.110425	-2.041858

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	1.720566
Cl2	C19	1.719947
Cl3	C23	1.722600
O4	C15	1.343272
O4	C12	1.426375
O5	C13	1.207018
N6	C10	1.453687
N6	C13	1.353447
N6	C9	1.462575
N7	C16	1.376034
N7	C17	1.368115
N7	C13	1.421349
N8	C17	1.295259
N8	C20	1.368107
C9	H25	1.089277
C9	C11	1.523595
C9	H24	1.087391
C10	H26	1.089980
C10	C12	1.511537
C10	H27	1.089947
C11	H28	1.093147
C11	C14	1.521440
C11	H29	1.092483
C12	H30	1.093878
C12	H31	1.095246
C14	H32	1.089523
C14	H34	1.090755
C14	H33	1.091725
C15	C18	1.392887
C15	C19	1.393013
C16	C20	1.358409
C16	H35	1.075799
C17	H36	1.078594
C18	C21	1.384552
C19	C22	1.384324
C20	H37	1.078012
C21	H38	1.080402
C21	C23	1.384671
C22	H39	1.080343
C22	C23	1.384808

Total SCF energy

	Value	Units
Total Energy	-2276.63971893	Eh
Nuclear Repulsion	2405.11399790	Eh
Electronic Energy	-4681.75371683	Eh
One Electron Energy	-7908.78424131	Eh
Two Electron Energy	3227.03052449	Eh
Potential Energy	-4547.51904500	Eh
Kinetic Energy	2270.87932607	Eh
Virial Ratio	2.00253664
Dispersion correction	-0.022998628	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-45.92382	45.80370	-0.12012
y	-1.35187	0.01644	-1.33543
z	4.37754	-5.24488	-0.86734
μ [Debye]			4.05899

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2276.63971893	Eh
Final Single Point Energy	-2276.66271756
Nuclear Repulsion	2405.1139979	Eh
Dispersion correction	-0.022998628	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License