benomyl_CONF19_gas

Title:	benomyl_CONF19_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/251978
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C14H18N4O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

39
benomyl_CONF19_gas
O	-0.547837	-2.615180	-0.721072
O	2.524367	2.714191	-0.048226
O	0.464393	3.461668	0.395315
N	-0.806960	-0.380952	-0.371315
N	1.260985	-1.272410	-0.987653
N	-1.454563	1.639426	0.184023
N	0.878920	1.262975	-0.205187
C	2.839974	-2.880098	0.055264
C	2.206477	-2.341576	-1.222865
C	-2.198105	-0.425944	-0.196695
C	3.642078	-1.836766	0.822830
C	-2.594254	0.864702	0.150271
C	-0.370316	0.904948	-0.128642
C	-0.017355	-1.529649	-0.701429
C	-3.135850	-1.438699	-0.317385
C	-3.913725	1.196432	0.387526
C	4.272438	-2.398019	2.089032
C	-4.464276	-1.108306	-0.080004
C	-4.851436	0.181822	0.266435
C	1.210332	2.552929	0.075402
C	3.035661	4.007921	0.218028
H	3.492613	-3.716110	-0.215722
H	2.056628	-3.299258	0.693070
H	1.706327	-3.144246	-1.763722
H	2.980872	-1.945621	-1.883643
H	4.425915	-1.433386	0.173436
H	3.000442	-0.989912	1.081950
H	1.593691	-0.320865	-0.842847
H	-2.852267	-2.443569	-0.579787
H	-4.202382	2.203923	0.654575
H	3.512374	-2.775786	2.774607
H	4.949846	-3.223561	1.864187
H	4.845222	-1.637555	2.619959
H	-5.214907	-1.881733	-0.167565
H	-5.895747	0.399386	0.443466
H	2.621253	4.758269	-0.456519
H	2.840053	4.320209	1.244713
H	4.109432	3.940680	0.062831
H	-1.353693	2.620729	0.406097

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	C14	1.208377
O2	C21	1.416351
O2	C20	1.329653
O3	C20	1.218432
N4	C14	1.432465
N4	C10	1.402783
N4	C13	1.379524
N5	C9	1.446512
N5	C14	1.335009
N5	H28	1.018381
N6	C12	1.378489
N6	C13	1.346406
N6	H39	1.011161
N7	C20	1.361082
N7	C13	1.301781
C8	C9	1.524775
C8	C11	1.523506
C8	H22	1.094663
C8	H23	1.093674
C9	H25	1.092289
C9	H24	1.089475
C10	C12	1.393946
C10	C15	1.385498
C11	C17	1.521718
C11	H26	1.094910
C11	H27	1.093619
C12	C16	1.381064
C15	C18	1.389325
C15	H29	1.076586
C16	C19	1.386866
C16	H30	1.081516
C17	H32	1.091310
C17	H31	1.091063
C17	H33	1.090078
C18	C19	1.390807
C18	H34	1.081343
C19	H35	1.081323
C21	H37	1.090811
C21	H36	1.090766
C21	H38	1.087010

Total SCF energy

	Value	Units
Total Energy	-989.18677846	Eh
Nuclear Repulsion	1701.19079745	Eh
Electronic Energy	-2690.37757591	Eh
One Electron Energy	-4724.77734433	Eh
Two Electron Energy	2034.39976841	Eh
Potential Energy	-1974.25798640	Eh
Kinetic Energy	985.07120794	Eh
Virial Ratio	2.00417794
Dispersion correction	-0.016204914	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.78357	-20.66907	0.11450
y	-8.84195	9.50891	0.66696
z	5.84254	-5.75025	0.09229
μ [Debye]			1.73601

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-989.18677846	Eh
Final Single Point Energy	-989.20298337
Nuclear Repulsion	1701.19079745	Eh
Dispersion correction	-0.016204914	Eh

Report data

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