cyclosulfamuron_CONF164_gas

Title:	cyclosulfamuron_CONF164_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428225
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_CONF164_gas
S	-1.983059	2.339110	-0.347759
O	-2.535149	-1.470985	-0.045386
O	-3.074620	2.868102	0.410373
O	-1.178263	3.132992	-1.242543
O	-2.205176	0.788386	2.297488
O	3.954531	-1.961564	2.668598
O	3.119040	0.738333	-1.015838
N	-2.579201	1.054840	-1.227618
N	-0.840681	1.666234	0.679077
N	-0.021234	0.228059	2.309868
N	1.966387	-0.858559	2.498426
N	1.552903	0.520856	0.628529
C	-0.419006	-2.499853	0.008045
C	-0.843145	-3.928654	0.295307
C	-0.615675	-2.991098	1.416049
C	-1.442943	-1.588167	-0.561912
C	-1.102565	-0.842773	-1.804338
C	-1.692544	0.395778	-2.107820
C	-0.233754	-1.419920	-2.730959
C	-1.384991	1.024318	-3.310246
C	0.059264	-0.793587	-3.928284
C	-0.517128	0.435857	-4.212859
C	-1.127726	0.897604	1.781103
C	1.215542	-0.037466	1.780952
C	3.157616	-1.147795	1.998489
C	2.747670	0.213490	0.134852
C	3.619603	-0.643752	0.787222
C	3.507145	-2.476684	3.912309
C	2.212536	1.590993	-1.705278
H	0.601491	-2.357229	-0.324578
H	-1.863597	-4.193540	0.052063
H	-0.114352	-4.703255	0.097270
H	0.278023	-3.102683	2.015157
H	-1.481740	-2.614786	1.944293
H	0.201195	-2.388204	-2.520349
H	-1.849085	1.972637	-3.537823
H	-3.140572	0.432188	-0.651842
H	0.725244	-1.265158	-4.637913
H	-0.301571	0.934689	-5.148328
H	-0.228638	-0.272963	3.160682
H	4.592092	-0.891295	0.390687
H	4.319243	-3.097080	4.281571
H	2.608536	-3.084599	3.800211
H	3.300309	-1.682288	4.629603
H	1.969014	2.482574	-1.126300
H	1.290377	1.073158	-1.970073
H	2.725853	1.887946	-2.615460
H	0.108277	1.585954	0.299819

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	1.676956
S1	N8	1.666999
S1	O4	1.441729
S1	O3	1.430420
O2	C16	1.213855
O5	C23	1.199784
O6	C28	1.418563
O6	C25	1.321491
O7	C29	1.422711
O7	C26	1.318129
N8	C18	1.412543
N8	H37	1.017030
N9	C23	1.373917
N9	H48	1.025087
N10	C23	1.397214
N10	C24	1.371084
N10	H40	1.008922
N11	C24	1.323907
N11	C25	1.323866
N12	C26	1.328781
N12	C24	1.324241
C13	C14	1.517856
C13	C15	1.504153
C13	C16	1.484746
C13	H30	1.082771
C14	C15	1.478789
C14	H31	1.081968
C14	H32	1.081834
C15	H34	1.081999
C15	H33	1.081701
C16	C17	1.488318
C17	C18	1.405057
C17	C19	1.395191
C18	C20	1.391215
C19	C21	1.382657
C19	H35	1.082179
C20	C22	1.383540
C20	H36	1.080039
C21	C22	1.387351
C21	H38	1.081426
C22	H39	1.081850
C25	C27	1.390920
C26	C27	1.385900
C27	H41	1.079005
C28	H43	1.090699
C28	H44	1.090118
C28	H42	1.086623
C29	H45	1.090612
C29	H46	1.090251
C29	H47	1.086327

Total SCF energy

	Value	Units
Total Energy	-1782.70055298	Eh
Nuclear Repulsion	3305.98124665	Eh
Electronic Energy	-5088.68179963	Eh
One Electron Energy	-9015.49361575	Eh
Two Electron Energy	3926.81181612	Eh
Potential Energy	-3558.90442373	Eh
Kinetic Energy	1776.20387075	Eh
Virial Ratio	2.00365762
Dispersion correction	-0.034221470	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.64750	-9.98568	2.66181
y	-17.73425	15.55121	-2.18304
z	-1.89952	1.19297	-0.70655
μ [Debye]			8.93257

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1782.70055298	Eh
Final Single Point Energy	-1782.73477445
Nuclear Repulsion	3305.98124665	Eh
Dispersion correction	-0.034221470	Eh

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