cyclosulfamuron_CONF162_gas

Title:	cyclosulfamuron_CONF162_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428227
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_CONF162_gas
S	-1.408297	2.074792	-1.786482
O	-2.397662	-1.511243	-0.770225
O	-1.073518	3.239481	-1.006105
O	-1.796745	2.131703	-3.161814
O	-0.467656	-0.484995	-3.204457
O	2.127298	1.313340	2.211853
O	4.335568	-2.603564	1.051657
N	-2.617195	1.266167	-0.972354
N	-0.049390	1.108437	-1.611642
N	1.237997	-0.819083	-1.768247
N	1.684653	0.290440	0.221432
N	2.791714	-1.709207	-0.367752
C	-0.824935	-2.261504	0.812656
C	-0.328471	-3.352821	-0.094666
C	-1.288220	-3.697669	0.976497
C	-1.806300	-1.290401	0.266274
C	-2.070167	-0.051193	1.047378
C	-2.490310	1.138163	0.428742
C	-1.970474	-0.088107	2.438398
C	-2.774899	2.252820	1.210819
C	-2.266891	1.020536	3.209569
C	-2.664828	2.195621	2.588833
C	0.163620	-0.079185	-2.268403
C	1.929064	-0.729397	-0.587406
C	2.350780	0.323079	1.370741
C	3.456491	-1.656344	0.775919
C	3.272948	-0.650923	1.719510
C	1.158078	2.297807	1.870763
C	4.548162	-3.629917	0.095398
H	-0.133664	-1.889371	1.558341
H	-0.690410	-3.339153	-1.114158
H	0.707492	-3.640316	0.023132
H	-0.936297	-4.227279	1.851560
H	-2.309445	-3.916307	0.693930
H	-1.677978	-1.008807	2.925939
H	-3.102552	3.160541	0.725837
H	-2.886771	0.409974	-1.450548
H	-2.195824	0.965724	4.287255
H	-2.904573	3.069505	3.179743
H	1.432951	-1.650186	-2.305941
H	3.819521	-0.623412	2.649430
H	0.166330	1.863561	1.741858
H	1.430147	2.842553	0.965987
H	1.136388	2.988758	2.708571
H	5.314193	-4.272460	0.520832
H	4.895494	-3.230587	-0.857636
H	3.643434	-4.212619	-0.082189
H	0.513279	1.274016	-0.770940

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	1.676615
S1	N8	1.666767
S1	O3	1.441376
S1	O4	1.430269
O2	C16	1.213594
O5	C23	1.199745
O6	C28	1.422992
O6	C25	1.318344
O7	C29	1.418812
O7	C26	1.321376
N8	C18	1.412641
N8	H37	1.017058
N9	C23	1.373737
N9	H48	1.025082
N10	C23	1.397101
N10	C24	1.371132
N10	H40	1.008888
N11	C25	1.328797
N11	C24	1.324395
N12	C26	1.323898
N12	C24	1.323798
C13	C15	1.517909
C13	C14	1.503557
C13	C16	1.484807
C13	H30	1.082767
C14	C15	1.478996
C14	H31	1.081920
C14	H32	1.081549
C15	H34	1.081918
C15	H33	1.081699
C16	C17	1.488417
C17	C18	1.404919
C17	C19	1.395076
C18	C20	1.391077
C19	C21	1.382627
C19	H35	1.082099
C20	C22	1.383586
C20	H36	1.080056
C21	C22	1.387261
C21	H38	1.081417
C22	H39	1.081816
C25	C27	1.385898
C26	C27	1.391015
C27	H41	1.079004
C28	H43	1.090591
C28	H42	1.090298
C28	H44	1.086189
C29	H47	1.090693
C29	H46	1.090127
C29	H45	1.086581

Total SCF energy

	Value	Units
Total Energy	-1782.70057210	Eh
Nuclear Repulsion	3304.70851020	Eh
Electronic Energy	-5087.40908230	Eh
One Electron Energy	-9012.95880310	Eh
Two Electron Energy	3925.54972081	Eh
Potential Energy	-3558.90898322	Eh
Kinetic Energy	1776.20841112	Eh
Virial Ratio	2.00365507
Dispersion correction	-0.034202580	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.06886	-4.67704	1.39182
y	-13.95848	12.53591	-1.42257
z	15.73339	-12.84897	2.88441
μ [Debye]			8.90744

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1782.7005721	Eh
Final Single Point Energy	-1782.73477468
Nuclear Repulsion	3304.7085102	Eh
Dispersion correction	-0.034202580	Eh

Report data

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