cyclosulfamuron_CONF127_gas

Title:	cyclosulfamuron_CONF127_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428236
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_CONF127_gas
S	-1.772661	-0.127188	1.015367
O	-3.475652	1.582129	-2.574915
O	-2.360594	-0.397512	2.295785
O	-1.912471	1.136390	0.337338
O	-0.077545	-2.472667	1.795334
O	2.726576	2.941676	0.264463
O	6.122435	0.276800	1.975114
N	-2.291250	-1.333241	0.004537
N	-0.107748	-0.305899	1.103593
N	1.872587	-1.338353	1.736827
N	2.271839	0.827834	0.994533
N	3.994441	-0.534477	1.857546
C	-4.610345	0.089996	-1.144197
C	-5.942004	0.770529	-1.334149
C	-5.133802	1.081565	-0.133392
C	-3.482990	0.513564	-2.010586
C	-2.371282	-0.462138	-2.277463
C	-1.839381	-1.348472	-1.338269
C	-1.854126	-0.482857	-3.571324
C	-0.852664	-2.256750	-1.707938
C	-0.885205	-1.397141	-3.944493
C	-0.391246	-2.296858	-3.011770
C	0.501478	-1.436355	1.563133
C	2.741236	-0.292647	1.517867
C	3.146601	1.807965	0.789302
C	4.854503	0.452424	1.651506
C	4.488912	1.678250	1.106583
C	1.351889	3.078154	-0.074672
C	6.512433	-0.963245	2.543665
H	-4.629703	-0.949584	-0.849846
H	-6.006330	1.519228	-2.111961
H	-6.820820	0.149082	-1.224326
H	-5.431567	0.684019	0.827574
H	-4.629432	2.037031	-0.090999
H	-2.242586	0.220105	-4.295705
H	-0.444587	-2.929134	-0.963176
H	-2.247276	-2.228580	0.480439
H	-0.518569	-1.410074	-4.962026
H	0.364716	-3.018032	-3.292409
H	2.302523	-2.175001	2.101674
H	5.200274	2.472745	0.942327
H	1.253517	4.070152	-0.505756
H	0.706523	3.006378	0.801841
H	1.036470	2.336937	-0.809969
H	5.994777	-1.158342	3.483215
H	7.579645	-0.877330	2.729122
H	6.327368	-1.796200	1.864959
H	0.481932	0.499156	0.868550

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	1.676800
S1	N8	1.656887
S1	O4	1.440798
S1	O3	1.434646
O2	C16	1.208450
O5	C23	1.209598
O6	C28	1.422464
O6	C25	1.318020
O7	C29	1.418824
O7	C26	1.320310
N8	C18	1.416879
N8	H37	1.014913
N9	C23	1.363915
N9	H48	1.025223
N10	C23	1.385537
N10	C24	1.376952
N10	H40	1.008929
N11	C25	1.329656
N11	C24	1.322758
N12	C26	1.325192
N12	C24	1.320752
C13	C15	1.509617
C13	C14	1.507489
C13	C16	1.483566
C13	H30	1.080622
C14	C15	1.480456
C14	H32	1.081931
C14	H31	1.081517
C15	H33	1.081740
C15	H34	1.081250
C16	C17	1.503034
C17	C18	1.396636
C17	C19	1.393541
C18	C20	1.391127
C19	C21	1.383466
C19	H35	1.081566
C20	C22	1.383652
C20	H36	1.083189
C21	C22	1.386888
C21	H38	1.081648
C22	H39	1.081817
C25	C27	1.385385
C26	C27	1.390413
C27	H41	1.078999
C28	H43	1.090836
C28	H44	1.090667
C28	H42	1.086080
C29	H45	1.090314
C29	H47	1.090277
C29	H46	1.086608

Total SCF energy

	Value	Units
Total Energy	-1782.70293555	Eh
Nuclear Repulsion	3117.06649920	Eh
Electronic Energy	-4899.76943475	Eh
One Electron Energy	-8638.43514986	Eh
Two Electron Energy	3738.66571511	Eh
Potential Energy	-3558.91478481	Eh
Kinetic Energy	1776.21184926	Eh
Virial Ratio	2.00365446
Dispersion correction	-0.027233458	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.21929	3.39203	2.17274
y	0.87268	-1.78349	-0.91081
z	-6.17102	5.87189	-0.29913
μ [Debye]			6.03636

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1782.70293555	Eh
Final Single Point Energy	-1782.73016901
Nuclear Repulsion	3117.0664992	Eh
Dispersion correction	-0.027233458	Eh

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