benomyl_CONF33_water

Title:	benomyl_CONF33_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/251828
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_CONF33_water
O	-0.691483	-2.686725	-0.754423
O	2.573875	2.469092	0.111763
O	0.549434	3.310201	0.562730
N	-0.884093	-0.448656	-0.406798
N	1.153953	-1.393967	-1.022187
N	-1.475499	1.569199	0.211855
N	0.853552	1.128135	-0.155329
C	3.355848	-2.215998	-0.340276
C	2.119844	-2.464094	-1.191378
C	-2.281437	-0.454149	-0.263224
C	3.086230	-2.234233	1.158590
C	-2.637805	0.834429	0.125640
C	-0.413074	0.816695	-0.108308
C	-0.124096	-1.608885	-0.734675
C	-3.257568	-1.421719	-0.447756
C	-3.946968	1.212800	0.350005
C	4.335775	-1.946283	1.976329
C	-4.577783	-1.047772	-0.224214
C	-4.921753	0.242840	0.169015
C	1.248992	2.375195	0.203361
C	3.161473	3.717738	0.462582
H	3.806734	-1.259562	-0.626307
H	4.092425	-2.983598	-0.591515
H	1.658635	-3.412949	-0.921528
H	2.402435	-2.536168	-2.243577
H	2.317511	-1.498324	1.408367
H	2.677062	-3.209109	1.439255
H	1.505135	-0.449626	-0.866757
H	-3.025149	-2.427913	-0.752128
H	-4.194517	2.221627	0.650083
H	5.118528	-2.681705	1.781941
H	4.743760	-0.961975	1.738913
H	4.125446	-1.964466	3.046196
H	-5.355759	-1.786151	-0.361998
H	-5.960347	0.494316	0.334172
H	2.961088	3.981760	1.501274
H	4.232438	3.590081	0.331508
H	2.818891	4.524055	-0.186244
H	-1.387933	2.540300	0.476952

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	1.218219
O2	C21	1.423890
O2	C20	1.331361
O3	C20	1.221787
N4	C14	1.425212
N4	C10	1.404711
N4	C13	1.382776
N5	C9	1.451462
N5	C14	1.327502
N5	H28	1.019445
N6	C12	1.377779
N6	C13	1.340714
N6	H39	1.010436
N7	C20	1.356536
N7	C13	1.305200
C8	C11	1.523032
C8	C9	1.521063
C8	H22	1.095391
C8	H23	1.093104
C9	H25	1.091868
C9	H24	1.088971
C10	C12	1.392353
C10	C15	1.386750
C11	C17	1.520847
C11	H27	1.093880
C11	H26	1.093105
C12	C16	1.381091
C15	C18	1.390243
C15	H29	1.076609
C16	C19	1.387006
C16	H30	1.081230
C17	H32	1.091641
C17	H31	1.091483
C17	H33	1.090497
C18	C19	1.392345
C18	H34	1.081404
C19	H35	1.081293
C21	H36	1.090295
C21	H38	1.090176
C21	H37	1.086482

Solvation input


CPCM Dielectric	-0.03026993Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-989.19713286	Eh
Nuclear Repulsion	1706.08017965	Eh
Electronic Energy	-2695.27731251	Eh
One Electron Energy	-4734.98771619	Eh
Two Electron Energy	2039.71040369	Eh
Potential Energy	-1974.22914555	Eh
Kinetic Energy	985.03201270	Eh
Virial Ratio	2.00422841
Dispersion correction	-0.016427381	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.26995	-21.09159	0.17836
y	-7.47244	8.55409	1.08164
z	5.80732	-5.65773	0.14959
μ [Debye]			2.81227

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-989.19713286	Eh
Final Single Point Energy	-989.21356024
CPCM Dielectric	-0.03026993	Eh
Nuclear Repulsion	1706.08017965	Eh
Dispersion correction	-0.016427381	Eh

Report data

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