cyclosulfamuron_CONF70_gas

Title:	cyclosulfamuron_CONF70_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428193
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_CONF70_gas
S	-0.893700	2.114088	-0.894939
O	-2.796469	-0.895916	0.608292
O	-0.933925	3.210529	0.040333
O	-0.523935	2.295515	-2.271293
O	-0.087057	-0.768295	-1.460678
O	2.872449	2.481988	3.044751
O	5.219501	-1.508918	2.691419
N	-2.354935	1.357386	-0.849103
N	0.179317	1.066141	-0.136316
N	1.573188	-0.779841	0.064670
N	2.204495	0.883168	1.559966
N	3.391905	-1.147833	1.376322
C	-2.415140	-2.926170	-0.515976
C	-3.172241	-3.864094	0.402511
C	-1.752303	-3.544901	0.680364
C	-2.765457	-1.485060	-0.456791
C	-3.094156	-0.799933	-1.732288
C	-2.852046	0.570214	-1.907183
C	-3.659968	-1.520711	-2.780881
C	-3.148148	1.173721	-3.121992
C	-3.963578	-0.915449	-3.986462
C	-3.690672	0.432758	-4.157102
C	0.500301	-0.181608	-0.585512
C	2.419992	-0.315801	1.042924
C	3.047556	1.292668	2.502032
C	4.224088	-0.725588	2.316225
C	4.106653	0.513025	2.937117
C	1.788975	3.288020	2.600171
C	5.367000	-2.768641	2.056129
H	-2.128491	-3.312192	-1.484578
H	-3.926435	-3.421948	1.040094
H	-3.427761	-4.839058	0.009443
H	-1.004862	-4.300832	0.480610
H	-1.532412	-2.891166	1.513415
H	-3.878952	-2.571959	-2.646904
H	-2.965312	2.230241	-3.250299
H	-2.587369	0.995538	0.072818
H	-4.408228	-1.491021	-4.786584
H	-3.917882	0.919228	-5.096294
H	1.788117	-1.705241	-0.274422
H	4.792959	0.844417	3.700905
H	0.824942	2.806998	2.769604
H	1.874896	3.542447	1.543049
H	1.840587	4.198900	3.189662
H	6.240370	-3.226365	2.512965
H	5.530836	-2.663962	0.983218
H	4.497307	-3.406897	2.214324
H	0.749217	1.459641	0.619138

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	1.680794
S1	N8	1.646179
S1	O3	1.441712
S1	O4	1.436660
O2	C16	1.217561
O5	C23	1.206278
O6	C28	1.421708
O6	C25	1.318972
O7	C29	1.418538
O7	C26	1.321069
N8	C18	1.409359
N8	H37	1.017299
N9	C23	1.364436
N9	H48	1.024860
N10	C23	1.389858
N10	C24	1.374551
N10	H40	1.008733
N11	C25	1.328883
N11	C24	1.323366
N12	C26	1.324476
N12	C24	1.322137
C13	C14	1.515428
C13	C15	1.501136
C13	C16	1.484258
C13	H30	1.081374
C14	C15	1.481658
C14	H31	1.082041
C14	H32	1.081826
C15	H33	1.081666
C15	H34	1.081525
C16	C17	1.484700
C17	C18	1.402322
C17	C19	1.392556
C18	C20	1.388401
C19	C21	1.382732
C19	H35	1.082140
C20	C22	1.383767
C20	H36	1.079873
C21	C22	1.386094
C21	H38	1.081292
C22	H39	1.081831
C25	C27	1.385218
C26	C27	1.390489
C27	H41	1.078985
C28	H43	1.090698
C28	H42	1.090619
C28	H44	1.086216
C29	H46	1.090384
C29	H47	1.090304
C29	H45	1.086732

Total SCF energy

	Value	Units
Total Energy	-1782.70523458	Eh
Nuclear Repulsion	3112.91535097	Eh
Electronic Energy	-4895.62058556	Eh
One Electron Energy	-8630.70767638	Eh
Two Electron Energy	3735.08709082	Eh
Potential Energy	-3558.91457834	Eh
Kinetic Energy	1776.20934375	Eh
Virial Ratio	2.00365717
Dispersion correction	-0.026543930	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.03911	1.76975	0.73064
y	-16.01718	14.17054	-1.84664
z	3.47931	-2.97454	0.50477
μ [Debye]			5.20833

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1782.70523458	Eh
Final Single Point Energy	-1782.73177851
Nuclear Repulsion	3112.91535097	Eh
Dispersion correction	-0.026543930	Eh

Report data

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