cyclosulfamuron_CONF52_gas

Title:	cyclosulfamuron_CONF52_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428206
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_CONF52_gas
S	-0.910268	2.162355	-0.797878
O	-2.625470	-0.933428	0.708316
O	-0.914077	3.213640	0.188917
O	-0.627439	2.411071	-2.183915
O	-0.066771	-0.660175	-1.565059
O	2.913380	2.310754	3.116498
O	5.285928	-1.630832	2.480578
N	-2.355373	1.379212	-0.698290
N	0.223939	1.102965	-0.152864
N	1.622165	-0.748645	-0.074044
N	2.251687	0.814105	1.526348
N	3.449350	-1.193112	1.201717
C	-2.257307	-2.912245	-0.506565
C	-2.880655	-3.898462	0.459940
C	-1.453548	-3.528561	0.602639
C	-2.650176	-1.486924	-0.376098
C	-3.086161	-0.773053	-1.602934
C	-2.893100	0.608533	-1.748752
C	-3.698174	-1.477437	-2.636589
C	-3.277733	1.239292	-2.924265
C	-4.092550	-0.844825	-3.801337
C	-3.864277	0.514761	-3.946984
C	0.535952	-0.119396	-0.671299
C	2.471605	-0.345993	0.928723
C	3.095306	1.163227	2.491844
C	4.283381	-0.830375	2.164609
C	4.161391	0.362746	2.868422
C	1.819851	3.135186	2.734946
C	5.434809	-2.845868	1.763688
H	-2.052748	-3.267039	-1.507023
H	-3.582716	-3.500439	1.180546
H	-3.136737	-4.874721	0.070691
H	-0.702097	-4.249591	0.310326
H	-1.174796	-2.884260	1.425301
H	-3.880808	-2.538070	-2.523375
H	-3.129554	2.303737	-3.030092
H	-2.528670	0.987928	0.224268
H	-4.572235	-1.408245	-4.589712
H	-4.160725	1.022210	-4.855546
H	1.837629	-1.649884	-0.472592
H	4.848478	0.645516	3.650653
H	0.861630	2.633935	2.875464
H	1.896996	3.463275	1.697826
H	1.866565	4.003243	3.386249
H	4.572663	-3.500500	1.893106
H	6.318070	-3.323973	2.178444
H	5.582266	-2.671752	0.697634
H	0.795591	1.452567	0.622044

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	1.680707
S1	N8	1.646681
S1	O3	1.441867
S1	O4	1.436297
O2	C16	1.217753
O5	C23	1.206036
O6	C28	1.421645
O6	C25	1.319131
O7	C29	1.418594
O7	C26	1.321237
N8	C18	1.409456
N8	H37	1.016980
N9	C23	1.363926
N9	H48	1.024446
N10	C23	1.390153
N10	C24	1.374488
N10	H40	1.008711
N11	C25	1.328820
N11	C24	1.323385
N12	C26	1.324518
N12	C24	1.322165
C13	C14	1.515031
C13	C15	1.502068
C13	C16	1.484220
C13	H30	1.081036
C14	C15	1.481156
C14	H31	1.081936
C14	H32	1.081746
C15	H33	1.081670
C15	H34	1.081480
C16	C17	1.484864
C17	C18	1.402610
C17	C19	1.392537
C18	C20	1.388391
C19	C21	1.382884
C19	H35	1.082181
C20	C22	1.383811
C20	H36	1.079907
C21	C22	1.386288
C21	H38	1.081238
C22	H39	1.082068
C25	C27	1.385322
C26	C27	1.390601
C27	H41	1.078857
C28	H43	1.090510
C28	H42	1.090498
C28	H44	1.086232
C29	H45	1.090224
C29	H47	1.090198
C29	H46	1.086626

Total SCF energy

	Value	Units
Total Energy	-1782.70513084	Eh
Nuclear Repulsion	3121.25373597	Eh
Electronic Energy	-4903.95886682	Eh
One Electron Energy	-8647.35308953	Eh
Two Electron Energy	3743.39422272	Eh
Potential Energy	-3558.91287166	Eh
Kinetic Energy	1776.20774082	Eh
Virial Ratio	2.00365801
Dispersion correction	-0.026795604	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.47558	1.20233	0.72674
y	-16.33523	14.43371	-1.90152
z	3.26052	-2.81737	0.44314
μ [Debye]			5.29543

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1782.70513084	Eh
Final Single Point Energy	-1782.73192645
Nuclear Repulsion	3121.25373597	Eh
Dispersion correction	-0.026795604	Eh

Report data

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