benomyl_CONF14_gas

Title:	benomyl_CONF14_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/251983
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_CONF14_gas
O	-0.584334	-2.598056	0.775022
O	2.479272	2.770684	0.232165
O	0.429570	3.498379	-0.284959
N	-0.818858	-0.377427	0.344359
N	1.252687	-1.270079	0.940980
N	-1.466561	1.645591	-0.203726
N	0.851783	1.291092	0.277298
C	3.337140	-2.373044	0.228241
C	2.208375	-2.309365	1.250318
C	-2.202551	-0.432955	0.114955
C	2.869872	-2.690794	-1.185884
C	-2.597448	0.858463	-0.230747
C	-0.388067	0.917684	0.141467
C	-0.035820	-1.523518	0.704341
C	-3.134593	-1.456791	0.176068
C	-3.907843	1.180279	-0.525330
C	4.027030	-2.826090	-2.164803
C	-4.453870	-1.136457	-0.118969
C	-4.839001	0.154625	-0.464000
C	1.174627	2.592619	0.045655
C	2.978275	4.080631	0.027422
H	4.048354	-3.134708	0.562510
H	3.888794	-1.426686	0.229833
H	2.621761	-2.129137	2.246510
H	1.681719	-3.261436	1.292948
H	2.283574	-3.614288	-1.176406
H	2.192186	-1.906419	-1.531643
H	1.575385	-0.310515	0.816865
H	-2.853500	-2.462064	0.438722
H	-4.194106	2.188650	-0.791710
H	4.616455	-1.908821	-2.210649
H	4.701192	-3.634020	-1.875488
H	3.673311	-3.039204	-3.173513
H	-5.198982	-1.919054	-0.078018
H	-5.876109	0.363788	-0.687455
H	2.522513	4.801779	0.707124
H	4.045705	4.026442	0.225691
H	2.819617	4.422077	-0.996308
H	-1.368468	2.632509	-0.400979

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	1.208510
O2	C21	1.416646
O2	C20	1.329884
O3	C20	1.218531
N4	C14	1.433967
N4	C10	1.403679
N4	C13	1.379876
N5	C9	1.445387
N5	C14	1.334346
N5	H28	1.019952
N6	C12	1.378117
N6	C13	1.346163
N6	H39	1.011206
N7	C20	1.360830
N7	C13	1.301965
C8	C9	1.524076
C8	C11	1.522844
C8	H23	1.095408
C8	H22	1.094392
C9	H24	1.093512
C9	H25	1.088863
C10	C12	1.393992
C10	C15	1.385885
C11	C17	1.521710
C11	H26	1.093927
C11	H27	1.092727
C12	C16	1.381115
C15	C18	1.389299
C15	H29	1.076371
C16	C19	1.386644
C16	H30	1.081535
C17	H32	1.091306
C17	H31	1.091286
C17	H33	1.089968
C18	C19	1.390779
C18	H34	1.081354
C19	H35	1.081330
C21	H38	1.090771
C21	H36	1.090765
C21	H37	1.087039

Total SCF energy

	Value	Units
Total Energy	-989.18619457	Eh
Nuclear Repulsion	1697.97757944	Eh
Electronic Energy	-2687.16377401	Eh
One Electron Energy	-4718.36407661	Eh
Two Electron Energy	2031.20030260	Eh
Potential Energy	-1974.25676907	Eh
Kinetic Energy	985.07057450	Eh
Virial Ratio	2.00417800
Dispersion correction	-0.016015086	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.11462	-19.97148	0.14314
y	-10.00730	10.63715	0.62985
z	-5.99378	5.84709	-0.14669
μ [Debye]			1.68358

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-989.18619457	Eh
Final Single Point Energy	-989.20220965
Nuclear Repulsion	1697.97757944	Eh
Dispersion correction	-0.016015086	Eh

Report data

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