benomyl_CONF18_octanol

Title:	benomyl_CONF18_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/251904
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_CONF18_octanol
O	-0.594738	-2.615796	-0.876095
O	2.539623	2.624188	0.029589
O	0.499093	3.404657	0.509596
N	-0.830839	-0.401853	-0.423754
N	1.239152	-1.286578	-1.024478
N	-1.471912	1.591080	0.224286
N	0.860939	1.226722	-0.189783
C	3.337614	-2.285884	-0.231308
C	2.222419	-2.322147	-1.268222
C	-2.223729	-0.451877	-0.252349
C	2.864955	-2.548452	1.192301
C	-2.612298	0.822100	0.157189
C	-0.392402	0.874181	-0.122828
C	-0.044877	-1.534777	-0.791655
C	-3.172991	-1.449422	-0.418576
C	-3.927233	1.154842	0.418665
C	4.000213	-2.494014	2.203288
C	-4.498343	-1.120588	-0.157689
C	-4.874181	0.154685	0.254726
C	1.222003	2.491194	0.147173
C	3.094135	3.894261	0.350200
H	3.847307	-1.317386	-0.280342
H	4.082753	-3.033383	-0.518443
H	1.727998	-3.292229	-1.262141
H	2.642575	-2.184921	-2.267272
H	2.104134	-1.813942	1.470878
H	2.376637	-3.526691	1.237731
H	1.566535	-0.333924	-0.866318
H	-2.914782	-2.445606	-0.735271
H	-4.200738	2.152356	0.735065
H	4.772227	-3.233316	1.980629
H	4.478131	-1.512192	2.209194
H	3.641813	-2.688776	3.215098
H	-5.255117	-1.883703	-0.280709
H	-5.916054	0.370486	0.449544
H	2.899748	4.173387	1.386580
H	4.167272	3.795897	0.207108
H	2.720398	4.679573	-0.308170
H	-1.407608	2.563439	0.492458

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	1.215763
O2	C21	1.422449
O2	C20	1.329525
O3	C20	1.219985
N4	C14	1.427096
N4	C10	1.404288
N4	C13	1.382406
N5	C9	1.448664
N5	C14	1.328360
N5	H28	1.019678
N6	C12	1.377067
N6	C13	1.341557
N6	H39	1.010709
N7	C20	1.357496
N7	C13	1.303699
C8	C9	1.523209
C8	C11	1.522830
C8	H22	1.095527
C8	H23	1.093816
C9	H25	1.092457
C9	H24	1.088829
C10	C12	1.393458
C10	C15	1.387020
C11	C17	1.521141
C11	H27	1.094290
C11	H26	1.093599
C12	C16	1.381355
C15	C18	1.390234
C15	H29	1.076731
C16	C19	1.387047
C16	H30	1.081641
C17	H32	1.091978
C17	H31	1.091856
C17	H33	1.090936
C18	C19	1.391999
C18	H34	1.081751
C19	H35	1.081676
C21	H38	1.090800
C21	H36	1.090771
C21	H37	1.087094

Solvation input


CPCM Dielectric	-0.02485554Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-989.20738335	Eh
Nuclear Repulsion	1702.57212958	Eh
Electronic Energy	-2691.77951293	Eh
One Electron Energy	-4727.94500466	Eh
Two Electron Energy	2036.16549173	Eh
Potential Energy	-1974.24394346	Eh
Kinetic Energy	985.03656011	Eh
Virial Ratio	2.00423418
Dispersion correction	-0.016250765	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.18631	-20.02598	0.16033
y	-9.05864	10.06186	1.00322
z	6.45669	-6.24559	0.21110
μ [Debye]			2.63751

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-989.20738335	Eh
Final Single Point Energy	-989.22363412
CPCM Dielectric	-0.02485554	Eh
Nuclear Repulsion	1702.57212958	Eh
Dispersion correction	-0.016250765	Eh

Report data

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