orthosulfamuron_CONF444_gas

Title:	orthosulfamuron_CONF444_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/425890
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H20N6O6S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
orthosulfamuron_CONF444_gas
S	1.534006	0.848125	2.073707
O	1.911419	2.209001	2.329112
O	1.239118	-0.065298	3.153027
O	4.215874	0.967464	-1.118207
O	0.833915	1.883548	-0.686637
O	-5.646559	-0.026904	-1.288127
O	-3.498442	-1.237815	2.646223
N	2.692433	0.229760	1.087416
N	2.894371	0.692129	-2.924688
N	0.124293	0.766626	1.168115
N	-1.300735	1.153681	-0.619789
N	-3.469908	0.566676	-0.955488
N	-2.385104	-0.050555	1.047009
C	2.494104	-0.921153	0.309740
C	2.774126	-0.891890	-1.064257
C	3.336285	0.345022	-1.692098
C	2.032483	-2.098468	0.892074
C	2.646634	-2.063857	-1.803608
C	1.872006	-3.239966	0.126260
C	2.192841	-3.234459	-1.222167
C	3.526411	1.821995	-3.571607
C	1.590452	0.355811	-3.449006
C	-0.033501	1.313851	-0.069901
C	-2.428313	0.527041	-0.142649
C	-4.569961	-0.031828	-0.523253
C	-3.495519	-0.648401	1.466317
C	-4.653710	-0.674454	0.707075
C	-5.581361	0.623905	-2.546955
C	-2.315328	-1.205814	3.433769
H	3.284840	0.939621	0.661832
H	1.830851	-2.128382	1.952731
H	2.914321	-2.055976	-2.852731
H	1.520832	-4.148425	0.597389
H	2.101191	-4.135261	-1.813386
H	-0.679197	0.283312	1.580859
H	4.588689	1.848491	-3.348739
H	3.083349	2.767885	-3.249231
H	3.398499	1.727932	-4.650028
H	1.062302	-0.332720	-2.798143
H	0.982760	1.259487	-3.536304
H	1.671981	-0.097956	-4.439235
H	-5.556600	-1.157708	1.046833
H	-6.566513	0.504336	-2.989611
H	-4.832909	0.171402	-3.198045
H	-5.355858	1.685524	-2.442925
H	-2.025213	-0.187080	3.693634
H	-1.477769	-1.694441	2.934440
H	-2.554037	-1.749430	4.343357
H	-1.408765	1.576638	-1.528975

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	N10	1.677507
S1	N8	1.642284
S1	O3	1.444380
S1	O2	1.435150
O4	C16	1.220845
O5	C23	1.207199
O6	C28	1.418609
O6	C25	1.320651
O7	C29	1.421623
O7	C26	1.318937
N8	C14	1.403109
N8	H30	1.017826
N9	C21	1.447265
N9	C22	1.445069
N9	C16	1.354640
N10	C23	1.362732
N10	H35	1.024474
N11	C23	1.390652
N11	C24	1.375417
N11	H49	1.008555
N12	C25	1.324821
N12	C24	1.321816
N13	C26	1.329007
N13	C24	1.323167
C14	C15	1.402546
C14	C17	1.392220
C15	C16	1.496716
C15	C18	1.391546
C17	C19	1.383923
C17	H31	1.080066
C18	C20	1.383586
C18	H32	1.082764
C19	C20	1.386081
C19	H33	1.081935
C20	H34	1.081381
C21	H37	1.093132
C21	H38	1.090046
C21	H36	1.085729
C22	H40	1.092493
C22	H41	1.092293
C22	H39	1.084730
C25	C27	1.390571
C26	C27	1.385111
C27	H42	1.078972
C28	H44	1.090347
C28	H45	1.090279
C28	H43	1.086630
C29	H47	1.090684
C29	H46	1.090649
C29	H48	1.086209

Total SCF energy

	Value	Units
Total Energy	-1799.99556216	Eh
Nuclear Repulsion	3214.49900089	Eh
Electronic Energy	-5014.49456305	Eh
One Electron Energy	-8856.92904143	Eh
Two Electron Energy	3842.43447838	Eh
Potential Energy	-3593.43737225	Eh
Kinetic Energy	1793.44181009	Eh
Virial Ratio	2.00365429
Dispersion correction	-0.028994996	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.94304	1.51699	-2.42605
y	-4.94972	3.60042	-1.34929
z	-18.79734	16.67646	-2.12088
μ [Debye]			8.87974

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1799.99556216	Eh
Final Single Point Energy	-1800.02455716
Nuclear Repulsion	3214.49900089	Eh
Dispersion correction	-0.028994996	Eh

Report data

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