benomyl_CONF63_gas

Title:	benomyl_CONF63_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/251939
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_CONF63_gas
O	-0.443443	-2.456219	0.410655
O	2.325310	3.092094	0.366197
O	0.242266	3.752507	-0.105110
N	-0.804422	-0.220336	0.183373
N	1.301183	-1.050484	0.759223
N	-1.553272	1.805340	-0.200497
N	0.776794	1.531377	0.279152
C	2.958278	-2.576512	-0.281068
C	2.279790	-2.087729	0.992849
C	-2.179753	-0.328828	-0.072537
C	4.012137	-3.639835	-0.001139
C	-2.640000	0.965145	-0.311617
C	-0.440851	1.108083	0.096959
C	0.036444	-1.347674	0.455950
C	-3.056095	-1.401475	-0.111577
C	-3.962891	1.242045	-0.595245
C	4.737798	-4.093595	-1.259347
C	-4.387954	-1.126525	-0.396318
C	-4.838475	0.167473	-0.634798
C	1.032670	2.862328	0.155905
C	2.757315	4.437413	0.265277
H	3.418798	-1.726368	-0.793676
H	2.199745	-2.976658	-0.958902
H	3.025653	-1.680330	1.678245
H	1.800944	-2.921579	1.506949
H	4.740477	-3.253100	0.718624
H	3.539858	-4.501013	0.480532
H	1.588405	-0.075040	0.695758
H	-2.724685	-2.409736	0.068315
H	-4.299512	2.253532	-0.777642
H	5.483654	-4.856986	-1.037697
H	4.042667	-4.513609	-1.987583
H	5.252104	-3.260095	-1.740161
H	-5.090240	-1.947978	-0.432767
H	-5.883260	0.340269	-0.853516
H	2.583656	4.847590	-0.730440
H	2.264183	5.080645	0.995193
H	3.825737	4.422184	0.464924
H	-1.502876	2.809226	-0.312733

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	1.208807
O2	C21	1.416579
O2	C20	1.329637
O3	C20	1.218723
N4	C14	1.432566
N4	C10	1.403138
N4	C13	1.379981
N5	C9	1.445036
N5	C14	1.334114
N5	H28	1.018830
N6	C12	1.378134
N6	C13	1.346153
N6	H39	1.011397
N7	C20	1.360916
N7	C13	1.301934
C8	C9	1.523850
C8	C11	1.523035
C8	H22	1.094345
C8	H23	1.093137
C9	H24	1.091812
C9	H25	1.090366
C10	C12	1.394042
C10	C15	1.385666
C11	C17	1.521700
C11	H26	1.094578
C11	H27	1.093930
C12	C16	1.380999
C15	C18	1.389433
C15	H29	1.076468
C16	C19	1.386693
C16	H30	1.081521
C17	H33	1.091061
C17	H32	1.090847
C17	H31	1.090044
C18	C19	1.390781
C18	H34	1.081351
C19	H35	1.081329
C21	H36	1.090805
C21	H37	1.090736
C21	H38	1.087022

Total SCF energy

	Value	Units
Total Energy	-989.18703369	Eh
Nuclear Repulsion	1670.76261054	Eh
Electronic Energy	-2659.94964423	Eh
One Electron Energy	-4663.93166360	Eh
Two Electron Energy	2003.98201937	Eh
Potential Energy	-1974.25974781	Eh
Kinetic Energy	985.07271411	Eh
Virial Ratio	2.00417667
Dispersion correction	-0.015262599	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.20021	-22.08153	0.11868
y	-14.26649	14.87751	0.61102
z	-2.90983	2.84245	-0.06738
μ [Debye]			1.59135

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-989.18703369	Eh
Final Single Point Energy	-989.20229629
Nuclear Repulsion	1670.76261054	Eh
Dispersion correction	-0.015262599	Eh

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