cyclosulfamuron_CONF45_gas

Title:	cyclosulfamuron_CONF45_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428210
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H19N5O6S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

48
cyclosulfamuron_CONF45_gas
S	-1.771155	2.045131	0.460106
O	-4.049575	-1.111206	-0.522308
O	-2.666934	2.163687	1.574024
O	-1.196532	3.210539	-0.170496
O	-1.418116	-0.802140	1.422452
O	3.662220	2.737420	0.293420
O	5.330951	-1.405717	1.561353
N	-2.552021	1.108525	-0.650304
N	-0.405570	1.161864	0.862904
N	0.834812	-0.698598	1.484612
N	2.236672	1.056183	0.884692
N	3.078453	-1.052258	1.528261
C	-2.930470	-3.149119	-0.824812
C	-4.169854	-4.003276	-0.680395
C	-3.357604	-3.698505	0.515870
C	-3.109994	-1.693184	-1.031071
C	-2.115165	-0.958194	-1.858506
C	-1.869520	0.414082	-1.654907
C	-1.430630	-1.614283	-2.880432
C	-0.933684	1.069337	-2.452078
C	-0.507863	-0.958790	-3.673671
C	-0.256082	0.384997	-3.444921
C	-0.420799	-0.143007	1.267217
C	2.099253	-0.197170	1.287647
C	3.476874	1.495455	0.698816
C	4.308606	-0.599196	1.340260
C	4.586439	0.695358	0.914877
C	2.528313	3.567026	0.080426
C	5.067519	-2.730246	1.995888
H	-2.061566	-3.613880	-1.268957
H	-5.120880	-3.499903	-0.791689
H	-4.128129	-4.997258	-1.105232
H	-2.733824	-4.475976	0.935535
H	-3.737667	-2.982494	1.231212
H	-1.638074	-2.658023	-3.074372
H	-0.758838	2.126012	-2.312140
H	-3.342481	0.597028	-0.257437
H	0.003729	-1.488447	-4.465310
H	0.459802	0.915745	-4.058817
H	0.806640	-1.661981	1.782342
H	5.593858	1.051691	0.765601
H	1.871587	3.172599	-0.696035
H	2.923103	4.526504	-0.241404
H	1.948667	3.707977	0.993472
H	6.040503	-3.201729	2.104187
H	4.473748	-3.284269	1.268533
H	4.547109	-2.746046	2.953768
H	0.506801	1.604736	0.718772

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	N9	1.675479
S1	N8	1.649240
S1	O4	1.444308
S1	O3	1.434325
O2	C16	1.216697
O5	C23	1.205486
O6	C28	1.421041
O6	C25	1.319536
O7	C29	1.418659
O7	C26	1.320813
N8	C18	1.399030
N8	H37	1.020196
N9	C23	1.366159
N9	H48	1.024368
N10	C23	1.390144
N10	C24	1.374422
N10	H40	1.008734
N11	C25	1.328763
N11	C24	1.323688
N12	C26	1.324344
N12	C24	1.322083
C13	C14	1.512122
C13	C15	1.510529
C13	C16	1.481391
C13	H30	1.080862
C14	C15	1.477730
C14	H32	1.081771
C14	H31	1.081768
C15	H33	1.081518
C15	H34	1.081126
C16	C17	1.488134
C17	C18	1.408877
C17	C19	1.394049
C18	C20	1.393065
C19	C21	1.382172
C19	H35	1.081683
C20	C22	1.383186
C20	H36	1.080146
C21	C22	1.386176
C21	H38	1.081182
C22	H39	1.082151
C25	C27	1.384909
C26	C27	1.390688
C27	H41	1.078958
C28	H42	1.090758
C28	H44	1.090646
C28	H43	1.086293
C29	H47	1.090234
C29	H46	1.090207
C29	H45	1.086611

Total SCF energy

	Value	Units
Total Energy	-1782.70823428	Eh
Nuclear Repulsion	3149.47332563	Eh
Electronic Energy	-4932.18155991	Eh
One Electron Energy	-8703.18331288	Eh
Two Electron Energy	3771.00175297	Eh
Potential Energy	-3558.91597918	Eh
Kinetic Energy	1776.20774490	Eh
Virial Ratio	2.00365976
Dispersion correction	-0.027075591	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.37610	-2.83986	2.53624
y	-15.91491	14.06744	-1.84747
z	-5.46216	4.55667	-0.90549
μ [Debye]			8.30106

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1782.70823428	Eh
Final Single Point Energy	-1782.73530987
Nuclear Repulsion	3149.47332563	Eh
Dispersion correction	-0.027075591	Eh

Report data

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