benomyl_CONF48_gas

Title:	benomyl_CONF48_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/251946
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C14H18N4O3
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

39
benomyl_CONF48_gas
O	-0.658616	-2.776058	0.144265
O	2.555991	2.495093	0.502803
O	0.532661	3.373129	0.132632
N	-0.857593	-0.506950	0.170427
N	1.167890	-1.541724	0.684400
N	-1.437975	1.597281	-0.046448
N	0.869454	1.092174	0.352265
C	2.724777	-2.980681	-0.603505
C	2.097288	-2.646967	0.746956
C	-2.240481	-0.481209	-0.061729
C	3.381617	-1.795044	-1.305054
C	-2.594321	0.860910	-0.192212
C	-0.383853	0.788742	0.171558
C	-0.104606	-1.717362	0.323789
C	-3.203175	-1.472957	-0.158680
C	-3.895034	1.265830	-0.419534
C	4.475082	-1.112660	-0.493607
C	-4.512570	-1.069007	-0.387321
C	-4.857595	0.272242	-0.516273
C	1.243262	2.399791	0.311309
C	3.109440	3.798916	0.486990
H	1.956793	-3.408190	-1.252383
H	3.466199	-3.769628	-0.442475
H	2.868093	-2.374141	1.469217
H	1.587666	-3.522374	1.147751
H	3.800554	-2.147002	-2.250620
H	2.619995	-1.058472	-1.574662
H	1.517909	-0.584936	0.711535
H	-2.951724	-2.515655	-0.066034
H	-4.150777	2.312143	-0.516798
H	5.223866	-1.828854	-0.149805
H	4.989809	-0.359422	-1.089484
H	4.079204	-0.598606	0.383433
H	-5.281873	-1.824563	-0.468210
H	-5.888373	0.546265	-0.694101
H	4.175472	3.671144	0.656835
H	2.955395	4.295770	-0.471793
H	2.692508	4.428693	1.273938
H	-1.306420	2.598934	-0.090227

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	1.208302
O2	C21	1.416513
O2	C20	1.330041
O3	C20	1.218305
N4	C14	1.433739
N4	C10	1.402476
N4	C13	1.379583
N5	C9	1.445426
N5	C14	1.334217
N5	H28	1.019163
N6	C12	1.378632
N6	C13	1.346267
N6	H39	1.011203
N7	C20	1.360615
N7	C13	1.302115
C8	C11	1.526219
C8	C9	1.526058
C8	H23	1.094566
C8	H22	1.092523
C9	H24	1.090979
C9	H25	1.089352
C10	C12	1.394099
C10	C15	1.385548
C11	C17	1.523076
C11	H27	1.093295
C11	H26	1.092464
C12	C16	1.381119
C15	C18	1.389233
C15	H29	1.076583
C16	C19	1.386759
C16	H30	1.081497
C17	H31	1.091701
C17	H33	1.090949
C17	H32	1.089670
C18	C19	1.390906
C18	H34	1.081312
C19	H35	1.081302
C21	H37	1.090806
C21	H38	1.090751
C21	H36	1.087013

Total SCF energy

	Value	Units
Total Energy	-989.18534729	Eh
Nuclear Repulsion	1719.25212443	Eh
Electronic Energy	-2708.43747172	Eh
One Electron Energy	-4760.89800582	Eh
Two Electron Energy	2052.46053409	Eh
Potential Energy	-1974.25989279	Eh
Kinetic Energy	985.07454550	Eh
Virial Ratio	2.00417309
Dispersion correction	-0.017296671	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.97059	-20.83990	0.13068
y	-6.03377	6.72214	0.68837
z	-3.19951	3.17051	-0.02900
μ [Debye]			1.78246

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-989.18534729	Eh
Nuclear Repulsion	1719.25212443	Eh
Dispersion correction	-0.017296671	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License