benomyl_CONF5_gas

Title:	benomyl_CONF5_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/251945
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_CONF5_gas
O	-0.639895	-2.655814	-0.681339
O	2.541485	2.606236	-0.003151
O	0.491728	3.405679	0.396416
N	-0.854839	-0.412375	-0.366731
N	1.200118	-1.351380	-0.949210
N	-1.464835	1.624922	0.170010
N	0.864214	1.195675	-0.188644
C	2.897568	-2.813109	0.109813
C	2.138364	-2.431897	-1.156205
C	-2.248657	-0.425777	-0.208855
C	3.757568	-1.685822	0.669354
C	-2.620746	0.875158	0.126468
C	-0.393591	0.864920	-0.125766
C	-0.085320	-1.582386	-0.672560
C	-3.206791	-1.418506	-0.336475
C	-3.935582	1.236474	0.346139
C	4.531189	-2.100825	1.912448
C	-4.530461	-1.058081	-0.117213
C	-4.893527	0.241883	0.218633
C	1.221535	2.477807	0.094239
C	3.078782	3.888451	0.268448
H	3.532251	-3.674624	-0.120776
H	2.183787	-3.152999	0.866037
H	1.599943	-3.292434	-1.549656
H	2.841887	-2.114362	-1.929891
H	4.459357	-1.350732	-0.101564
H	3.132891	-0.819614	0.905271
H	1.543435	-0.401144	-0.818418
H	-2.941739	-2.430630	-0.590338
H	-4.205426	2.251319	0.604917
H	5.142246	-1.282632	2.293769
H	3.856990	-2.408521	2.713464
H	5.196803	-2.940214	1.704311
H	-5.296616	-1.815493	-0.210342
H	-5.934972	0.482725	0.382071
H	2.702896	4.643653	-0.423064
H	2.862677	4.213809	1.286912
H	4.154314	3.792257	0.143868
H	-1.342995	2.605322	0.386139

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	1.208254
O2	C21	1.416520
O2	C20	1.329754
O3	C20	1.218555
N4	C14	1.433393
N4	C10	1.402795
N4	C13	1.379238
N5	C9	1.445915
N5	C14	1.335009
N5	H28	1.018784
N6	C12	1.378467
N6	C13	1.346347
N6	H39	1.011307
N7	C20	1.360722
N7	C13	1.302085
C8	C9	1.524636
C8	C11	1.524291
C8	H22	1.094624
C8	H23	1.094022
C9	H25	1.092869
C9	H24	1.088680
C10	C12	1.394031
C10	C15	1.385575
C11	C17	1.521841
C11	H26	1.095038
C11	H27	1.093707
C12	C16	1.381158
C15	C18	1.389275
C15	H29	1.076612
C16	C19	1.386769
C16	H30	1.081523
C17	H33	1.091301
C17	H32	1.091260
C17	H31	1.090062
C18	C19	1.390869
C18	H34	1.081360
C19	H35	1.081353
C21	H37	1.090792
C21	H36	1.090784
C21	H38	1.086988

Total SCF energy

	Value	Units
Total Energy	-989.18664591	Eh
Nuclear Repulsion	1701.83023743	Eh
Electronic Energy	-2691.01688334	Eh
One Electron Energy	-4726.04602855	Eh
Two Electron Energy	2035.02914521	Eh
Potential Energy	-1974.25522559	Eh
Kinetic Energy	985.06857968	Eh
Virial Ratio	2.00418049
Dispersion correction	-0.016247512	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.66865	-21.52853	0.14012
y	-7.95255	8.62834	0.67579
z	5.43143	-5.34678	0.08464
μ [Debye]			1.76741

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-989.18664591	Eh
Final Single Point Energy	-989.20289342
Nuclear Repulsion	1701.83023743	Eh
Dispersion correction	-0.016247512	Eh

Report data

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