benomyl_CONF83_gas

Title:	benomyl_CONF83_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/251919
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_CONF83_gas
O	-0.344341	-2.464308	-0.200494
O	2.357427	3.117933	-0.193992
O	0.227807	3.774908	-0.019420
N	-0.745536	-0.224582	-0.166686
N	1.421546	-1.057375	-0.417433
N	-1.551266	1.809733	-0.012335
N	0.821796	1.542032	-0.185642
C	3.009752	-2.400148	0.924835
C	2.433178	-2.088792	-0.452952
C	-2.141335	-0.337658	-0.075582
C	4.151543	-3.411375	0.885119
C	-2.637097	0.961726	0.019550
C	-0.405397	1.112057	-0.124847
C	0.130683	-1.354316	-0.257482
C	-3.007559	-1.419253	-0.074279
C	-3.987118	1.235548	0.119604
C	3.732380	-4.803363	0.428043
C	-4.366530	-1.147458	0.025770
C	-4.852724	0.152131	0.121681
C	1.050594	2.882103	-0.123796
C	2.762916	4.474075	-0.137530
H	2.208499	-2.771565	1.570148
H	3.365993	-1.469061	1.374837
H	2.004238	-2.981892	-0.905328
H	3.228473	-1.745164	-1.118899
H	4.949638	-3.035546	0.236505
H	4.589146	-3.480547	1.884240
H	1.690374	-0.075165	-0.383691
H	-2.648360	-2.431450	-0.145784
H	-4.351835	2.251155	0.192042
H	2.923737	-5.193313	1.048821
H	3.381996	-4.810864	-0.604902
H	4.563982	-5.505202	0.490598
H	-5.062069	-1.975536	0.029154
H	-5.917882	0.322483	0.198242
H	2.468686	4.948697	0.799344
H	3.847524	4.463144	-0.208668
H	2.354068	5.056771	-0.963737
H	-1.524046	2.819434	0.038347

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	1.208709
O2	C21	1.416591
O2	C20	1.329795
O3	C20	1.218595
N4	C14	1.432586
N4	C10	1.403332
N4	C13	1.379873
N5	C9	1.445158
N5	C14	1.334198
N5	H28	1.018893
N6	C12	1.378101
N6	C13	1.346264
N6	H39	1.011339
N7	C20	1.360869
N7	C13	1.301759
C8	C11	1.525727
C8	C9	1.525673
C8	H22	1.093794
C8	H23	1.093770
C9	H25	1.092730
C9	H24	1.089156
C10	C12	1.393997
C10	C15	1.385710
C11	C17	1.523892
C11	H26	1.094944
C11	H27	1.092943
C12	C16	1.381139
C15	C18	1.389491
C15	H29	1.076420
C16	C19	1.386748
C16	H30	1.081537
C17	H31	1.091481
C17	H32	1.090780
C17	H33	1.089978
C18	C19	1.390868
C18	H34	1.081434
C19	H35	1.081408
C21	H36	1.090674
C21	H38	1.090555
C21	H37	1.086993

Total SCF energy

	Value	Units
Total Energy	-989.18564037	Eh
Nuclear Repulsion	1676.45707066	Eh
Electronic Energy	-2665.64271103	Eh
One Electron Energy	-4675.34472164	Eh
Two Electron Energy	2009.70201061	Eh
Potential Energy	-1974.25240407	Eh
Kinetic Energy	985.06676371	Eh
Virial Ratio	2.00418132
Dispersion correction	-0.015569010	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.28576	-20.16534	0.12042
y	-15.17297	15.79059	0.61761
z	3.22461	-3.15951	0.06510
μ [Debye]			1.60795

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-989.18564037	Eh
Final Single Point Energy	-989.20120938
Nuclear Repulsion	1676.45707066	Eh
Dispersion correction	-0.015569010	Eh

Report data

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