fenbuconazole_CONF86_gas

Title:	fenbuconazole_CONF86_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437677
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_CONF86_gas
Cl	5.185069	-0.529046	3.768928
N	-3.333048	0.821957	0.411954
N	-2.892471	1.496496	1.481698
N	-4.590785	0.148555	2.050778
N	-2.504296	-2.377536	-1.060143
C	-1.529361	0.046476	-1.155846
C	-0.441831	0.169182	-0.067166
C	-2.722176	0.999604	-0.875124
C	-0.989279	0.381563	-2.541898
C	0.789718	-0.674036	-0.354285
C	1.860860	-0.609210	0.705381
C	-2.059054	-1.319059	-1.120235
C	-1.073814	-0.501378	-3.611143
C	-0.397957	1.626841	-2.749108
C	1.771824	0.191869	1.837388
C	3.007298	-1.386761	0.548067
C	-0.577383	-0.148988	-4.858990
C	0.095561	1.978827	-3.993901
C	-4.347875	0.019044	0.773691
C	0.007538	1.090182	-5.055741
C	2.788895	0.222027	2.782251
C	4.029651	-1.370296	1.478615
C	-3.674440	1.060166	2.438005
C	3.914033	-0.559390	2.598025
H	-0.873881	-0.116544	0.892918
H	-0.170627	1.223457	0.023579
H	-2.376047	2.029841	-0.932581
H	-3.478299	0.861703	-1.648594
H	1.225925	-0.370088	-1.309888
H	0.491875	-1.719711	-0.482664
H	-1.523108	-1.477409	-3.481467
H	-0.306270	2.334298	-1.933874
H	0.900477	0.810109	2.009750
H	3.102847	-2.023633	-0.323600
H	-0.649594	-0.852532	-5.677598
H	0.553135	2.949166	-4.132805
H	-4.863612	-0.630891	0.083534
H	0.394461	1.363197	-6.028260
H	2.699868	0.851231	3.656983
H	4.909237	-1.983213	1.338242
H	-3.586392	1.416867	3.452072

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	1.728429
N2	N3	1.339202
N2	C8	1.435720
N2	C19	1.343651
N3	C23	1.310108
N4	C23	1.349321
N4	C19	1.306419
N5	C12	1.149880
C6	C12	1.465104
C6	C7	1.543698
C6	C9	1.524832
C6	C8	1.552439
C7	H25	1.090902
C7	C10	1.519923
C7	H26	1.092374
C8	H27	1.088345
C8	H28	1.090410
C9	C14	1.394028
C9	C13	1.389250
C10	C11	1.508125
C10	H29	1.093544
C10	H30	1.094819
C11	C15	1.389638
C11	C16	1.394150
C13	C17	1.388432
C13	H31	1.082274
C14	H32	1.083286
C14	C18	1.384545
C15	H33	1.082208
C15	C21	1.388564
C16	H34	1.083761
C16	C22	1.382533
C17	H35	1.081808
C17	C20	1.384336
C18	C20	1.387423
C18	H36	1.081770
C19	H37	1.079220
C20	H38	1.081684
C21	H39	1.081194
C21	C24	1.382204
C22	H40	1.081223
C22	C24	1.387089
C23	H41	1.078573

Total SCF energy

	Value	Units
Total Energy	-1413.51300378	Eh
Nuclear Repulsion	2006.72076063	Eh
Electronic Energy	-3420.23376441	Eh
One Electron Energy	-5912.70976755	Eh
Two Electron Energy	2492.47600314	Eh
Potential Energy	-2822.24966467	Eh
Kinetic Energy	1408.73666088	Eh
Virial Ratio	2.00339052
Dispersion correction	-0.021098049	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.32413	10.66038	0.33624
y	5.00921	-3.85411	1.15509
z	-18.66704	16.74121	-1.92583
μ [Debye]			5.77169

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1413.51300378	Eh
Final Single Point Energy	-1413.53410183
Nuclear Repulsion	2006.72076063	Eh
Dispersion correction	-0.021098049	Eh

Report data

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