fenbuconazole_CONF15_gas

Title:	fenbuconazole_CONF15_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/465488
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C19H18ClN4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

42
fenbuconazole_CONF15_gas
Cl	-5.269200	0.024887	1.053090
N	0.145530	1.519098	-0.636392
N	1.002947	2.523164	-0.869903
N	-0.511772	2.415298	-2.433220
N	0.533591	-1.385931	-2.227433
C	1.333278	-0.541984	0.110062
C	1.246423	-1.672279	1.175971
C	0.332185	0.593146	0.467034
C	2.750829	0.020189	0.032149
C	0.101026	-2.684193	1.035094
C	-1.279004	-2.086479	1.055691
C	0.917620	-1.059351	-1.193597
C	3.499549	-0.005454	-1.136971
C	3.317024	0.563445	1.183376
C	-2.063046	-2.040575	-0.094185
C	-1.789268	-1.516096	2.220797
C	4.790306	0.505913	-1.155301
C	4.602900	1.074413	1.163657
C	-0.772262	1.434877	-1.574392
C	5.344636	1.048482	-0.009139
C	-3.295365	-1.400924	-0.099453
C	-3.015261	-0.870583	2.232005
C	0.592775	3.066041	-1.967605
C	-3.758290	-0.799257	1.061321
H	1.210612	-1.198675	2.160627
H	2.189751	-2.217847	1.139616
H	-0.646280	0.193701	0.720102
H	0.701232	1.164839	1.315038
H	0.207574	-3.394941	1.858224
H	0.239707	-3.265922	0.121866
H	3.096838	-0.435081	-2.045295
H	2.765581	0.586346	2.116386
H	-1.714755	-2.516825	-1.001959
H	-1.220985	-1.571888	3.142622
H	5.363062	0.471302	-2.072086
H	5.028484	1.489037	2.067409
H	-1.573973	0.713453	-1.623208
H	6.351089	1.443680	-0.024541
H	-3.904656	-1.395672	-0.993646
H	-3.397205	-0.434640	3.144969
H	1.047186	3.914801	-2.451212
H	-1.036962	2.623649	-3.271367

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
Cl1	C24	1.721084
N2	C8	1.452507
N2	C19	1.315021
N2	N3	1.340835
N3	C23	1.291474
N4	C19	1.329160
N4	H42	1.010804
N4	C23	1.363924
N5	C12	1.150195
C6	C9	1.526945
C6	C7	1.556044
C6	C12	1.462863
C6	C8	1.555036
C7	H25	1.093220
C7	H26	1.090337
C7	C10	1.534845
C8	H27	1.086735
C8	H28	1.087262
C9	C14	1.393208
C9	C13	1.388553
C10	H29	1.092730
C10	C11	1.504051
C10	H30	1.091616
C11	C16	1.393979
C11	C15	1.392496
C13	C17	1.388483
C13	H31	1.082501
C14	C18	1.383819
C14	H32	1.084030
C15	H33	1.082670
C15	C21	1.388449
C16	C22	1.385594
C16	H34	1.084352
C17	H35	1.081546
C17	C20	1.383962
C18	C20	1.387910
C18	H36	1.081574
C19	H37	1.079619
C20	H38	1.081372
C21	H39	1.082056
C21	C24	1.386975
C22	H40	1.081402
C22	C24	1.388409
C23	H41	1.077385

Total SCF energy

	Value	Units
Total Energy	-1413.88622439	Eh
Nuclear Repulsion	2144.34843373	Eh
Electronic Energy	-3558.23465812	Eh
One Electron Energy	-6166.73626154	Eh
Two Electron Energy	2608.50160342	Eh
Potential Energy	-2822.95414866	Eh
Kinetic Energy	1409.06792427	Eh
Virial Ratio	2.00341949

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	20.93022	-20.35278	0.57744
y	-3.20956	5.87017	2.66061
z	2.15597	-3.60813	-1.45215
μ [Debye]			7.84302

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1413.88622439	Eh
Dispersion correction	-0.02545657	Eh
Final Single Point Energy	-1413.91168097	Eh
Nuclear Repulsion	2144.34843373	Eh

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