fenbuconazole_CONF28_gas

Title:	fenbuconazole_CONF28_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437688
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H17ClN4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

41
fenbuconazole_CONF28_gas
Cl	6.253873	-1.295584	2.681410
N	-3.619462	0.939040	0.461128
N	-3.837007	2.187093	0.031790
N	-5.625471	0.897548	-0.370893
N	-2.410204	-2.511847	-0.392036
C	-1.411412	-0.127732	-0.002106
C	-0.032681	-0.326527	0.665320
C	-2.348717	0.571889	1.015507
C	-1.311876	0.682496	-1.286272
C	0.989743	-1.038476	-0.217948
C	2.319966	-1.126435	0.474340
C	-1.971252	-1.457563	-0.256379
C	-0.738211	1.950509	-1.240030
C	-1.791534	0.210538	-2.500188
C	2.634716	-2.207736	1.290119
C	3.250912	-0.099786	0.355018
C	-0.637235	2.723200	-2.382993
C	-1.693416	0.986649	-3.647440
C	-4.699878	0.179743	0.208001
C	-1.114568	2.242370	-3.594090
C	3.840039	-2.268599	1.971325
C	4.461021	-0.142712	1.028210
C	-5.048722	2.115123	-0.457934
C	4.747769	-1.230659	1.836964
H	-0.164769	-0.883635	1.597294
H	0.354505	0.654635	0.950279
H	-2.497354	-0.076009	1.881044
H	-1.877418	1.488670	1.365202
H	1.093847	-0.499461	-1.161882
H	0.630442	-2.039638	-0.468289
H	-0.373319	2.355567	-0.304310
H	-2.250445	-0.767357	-2.566518
H	1.930071	-3.024459	1.394015
H	3.032222	0.749647	-0.281734
H	-0.192185	3.707512	-2.325663
H	-2.075078	0.602084	-4.583688
H	-4.762764	-0.867995	0.459778
H	-1.038895	2.846964	-4.487908
H	4.073318	-3.117911	2.598403
H	5.177252	0.660237	0.921608
H	-5.539259	2.973732	-0.888269

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	C24	1.727904
N2	N3	1.337645
N2	C19	1.344583
N2	C8	1.434200
N3	C23	1.308917
N4	C23	1.350076
N4	C19	1.306555
N5	C12	1.150042
C6	C9	1.521663
C6	C8	1.550338
C6	C12	1.465103
C6	C7	1.544628
C7	H26	1.092609
C7	H25	1.093797
C7	C10	1.527215
C8	H27	1.091338
C8	H28	1.088530
C9	C13	1.392511
C9	C14	1.387951
C10	H29	1.091964
C10	H30	1.092746
C10	C11	1.502163
C11	C15	1.390602
C11	C16	1.391009
C13	C17	1.383334
C13	H31	1.082954
C14	H32	1.082256
C14	C18	1.388583
C15	H33	1.083677
C15	C21	1.385839
C16	C22	1.385422
C16	H34	1.083889
C17	H35	1.081770
C17	C20	1.387732
C18	C20	1.383744
C18	H36	1.081719
C19	H37	1.079399
C20	H38	1.081744
C21	C24	1.385405
C21	H39	1.081192
C22	H40	1.081239
C22	C24	1.385618
C23	H41	1.078436

Total SCF energy

	Value	Units
Total Energy	-1413.51329260	Eh
Nuclear Repulsion	2015.16157884	Eh
Electronic Energy	-3428.67487144	Eh
One Electron Energy	-5929.65623167	Eh
Two Electron Energy	2500.98136023	Eh
Potential Energy	-2822.26787388	Eh
Kinetic Energy	1408.75458128	Eh
Virial Ratio	2.00337796
Dispersion correction	-0.022163475	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.40136	13.25510	0.85374
y	6.22852	-5.42106	0.80746
z	-9.32626	9.40673	0.08047
μ [Debye]			2.99388

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1413.5132926	Eh
Final Single Point Energy	-1413.53545608
Nuclear Repulsion	2015.16157884	Eh
Dispersion correction	-0.022163475	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License