benomyl_CONF4_water

Title:	benomyl_CONF4_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/251821
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_CONF4_water
O	-0.850595	-2.742808	-0.603954
O	2.576581	2.308065	0.243915
O	0.569971	3.255290	0.535723
N	-0.966026	-0.490169	-0.339435
N	1.067437	-1.538721	-0.779059
N	-1.508326	1.573181	0.169591
N	0.816765	1.029841	-0.061798
C	2.988464	-2.674859	0.277843
C	1.991239	-2.653699	-0.871931
C	-2.368557	-0.437492	-0.267088
C	3.925687	-1.472650	0.306627
C	-2.692336	0.878350	0.054440
C	-0.462336	0.769306	-0.066167
C	-0.236489	-1.690797	-0.577545
C	-3.374494	-1.372342	-0.462485
C	-3.993759	1.316297	0.201650
C	4.918087	-1.535873	1.456952
C	-4.687303	-0.938479	-0.316555
C	-4.997538	0.378734	0.011419
C	1.246661	2.275897	0.258865
C	3.203568	3.545442	0.564617
H	3.581822	-3.588818	0.182089
H	2.447761	-2.753824	1.225836
H	1.422699	-3.580635	-0.894377
H	2.525659	-2.587336	-1.822548
H	4.466707	-1.417319	-0.642795
H	3.355414	-0.542366	0.387110
H	1.442619	-0.601240	-0.645409
H	-3.172681	-2.398369	-0.717887
H	-4.212833	2.344964	0.451717
H	5.537753	-2.432363	1.400063
H	5.585314	-0.673305	1.452598
H	4.406066	-1.549931	2.420698
H	-5.487009	-1.651315	-0.463885
H	-6.031495	0.676621	0.117412
H	4.272381	3.360964	0.502744
H	2.936637	4.329528	-0.144158
H	2.957922	3.874163	1.574530
H	-1.396421	2.551492	0.397460

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	1.218421
O2	C21	1.423750
O2	C20	1.330393
O3	C20	1.222199
N4	C14	1.424931
N4	C10	1.405383
N4	C13	1.383711
N5	C9	1.450935
N5	C14	1.328141
N5	H28	1.018575
N6	C12	1.377654
N6	C13	1.340109
N6	H39	1.010712
N7	C20	1.356573
N7	C13	1.305372
C8	C11	1.524638
C8	C9	1.522132
C8	H23	1.094206
C8	H22	1.093875
C9	H25	1.092557
C9	H24	1.087636
C10	C12	1.392714
C10	C15	1.387095
C11	C17	1.520560
C11	H26	1.094151
C11	H27	1.094128
C12	C16	1.381003
C15	C18	1.390324
C15	H29	1.076425
C16	C19	1.386645
C16	H30	1.081056
C17	H33	1.091407
C17	H31	1.091291
C17	H32	1.090520
C18	C19	1.392431
C18	H34	1.081375
C19	H35	1.081221
C21	H37	1.090140
C21	H38	1.090103
C21	H36	1.086380

Solvation input


CPCM Dielectric	-0.02989622Eh
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	-989.19726387	Eh
Nuclear Repulsion	1703.77017139	Eh
Electronic Energy	-2692.96743527	Eh
One Electron Energy	-4730.36580120	Eh
Two Electron Energy	2037.39836594	Eh
Potential Energy	-1974.22260007	Eh
Kinetic Energy	985.02533619	Eh
Virial Ratio	2.00423535
Dispersion correction	-0.016517016	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.21686	-22.98886	0.22800
y	-6.36420	7.45935	1.09515
z	4.46353	-4.34171	0.12181
μ [Debye]			2.86015

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-989.19726387	Eh
Final Single Point Energy	-989.21378089
CPCM Dielectric	-0.02989622	Eh
Nuclear Repulsion	1703.77017139	Eh
Dispersion correction	-0.016517016	Eh

Report data

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