cyclosulfamuron_CONF56_gas

Title:	cyclosulfamuron_CONF56_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428204
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_CONF56_gas
S	-0.905143	2.135253	-0.802971
O	-2.722241	-0.934018	0.682760
O	-0.925436	3.200201	0.168689
O	-0.583311	2.362178	-2.184392
O	-0.081638	-0.714772	-1.491936
O	2.945340	2.387292	3.075735
O	5.303274	-1.575770	2.534381
N	-2.357855	1.365030	-0.732523
N	0.204268	1.076415	-0.114281
N	1.612567	-0.766310	-0.005024
N	2.260403	0.843091	1.541410
N	3.453318	-1.174021	1.262991
C	-2.339973	-2.924736	-0.510055
C	-3.029566	-3.900978	0.421175
C	-1.605190	-3.555672	0.637314
C	-2.716449	-1.493387	-0.398521
C	-3.100302	-0.780655	-1.643273
C	-2.880913	0.596212	-1.791955
C	-3.694177	-1.482419	-2.689285
C	-3.225173	1.225536	-2.980662
C	-4.046697	-0.851509	-3.868088
C	-3.794930	0.503677	-4.014727
C	0.521836	-0.153766	-0.610865
C	2.472833	-0.334542	0.976248
C	3.116538	1.220382	2.485070
C	4.298235	-0.783980	2.205399
C	4.185561	0.429950	2.874052
C	1.853111	3.205732	2.678262
C	5.444801	-2.810660	1.850823
H	-2.092023	-3.281444	-1.500299
H	-3.761072	-3.491876	1.105550
H	-3.282181	-4.872266	0.017208
H	-0.851976	-4.289296	0.383161
H	-1.358778	-2.916422	1.474210
H	-3.896561	-2.539254	-2.574285
H	-3.057997	2.286955	-3.088541
H	-2.563989	0.988667	0.189270
H	-4.513244	-1.412675	-4.666096
H	-4.059188	1.009889	-4.933555
H	1.826127	-1.677656	-0.381039
H	4.882209	0.735672	3.639179
H	1.922098	3.499502	1.630125
H	1.911522	4.094281	3.300394
H	0.893010	2.715775	2.844468
H	4.582268	-3.459776	2.004098
H	6.330112	-3.278915	2.272630
H	5.585300	-2.666591	0.779209
H	0.782914	1.447320	0.645437

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	1.681138
S1	N8	1.645776
S1	O3	1.441752
S1	O4	1.436452
O2	C16	1.217414
O5	C23	1.206315
O6	C28	1.421546
O6	C25	1.319042
O7	C29	1.418533
O7	C26	1.321084
N8	C18	1.409634
N8	H37	1.016781
N9	C23	1.364108
N9	H48	1.024487
N10	C23	1.389945
N10	C24	1.374546
N10	H40	1.008735
N11	C25	1.328838
N11	C24	1.323387
N12	C26	1.324443
N12	C24	1.322232
C13	C14	1.515182
C13	C15	1.501480
C13	C16	1.484228
C13	H30	1.081343
C14	C15	1.481486
C14	H31	1.082051
C14	H32	1.081852
C15	H33	1.081725
C15	H34	1.081552
C16	C17	1.484836
C17	C18	1.402141
C17	C19	1.392588
C18	C20	1.388376
C19	C21	1.382713
C19	H35	1.082167
C20	C22	1.383833
C20	H36	1.079906
C21	C22	1.386152
C21	H38	1.081383
C22	H39	1.081817
C25	C27	1.385244
C26	C27	1.390474
C27	H41	1.078983
C28	H42	1.090711
C28	H44	1.090631
C28	H43	1.086269
C29	H47	1.090345
C29	H45	1.090325
C29	H46	1.086720

Total SCF energy

	Value	Units
Total Energy	-1782.70521191	Eh
Nuclear Repulsion	3115.01147760	Eh
Electronic Energy	-4897.71668951	Eh
One Electron Energy	-8634.89288802	Eh
Two Electron Energy	3737.17619851	Eh
Potential Energy	-3558.91262200	Eh
Kinetic Energy	1776.20741008	Eh
Virial Ratio	2.00365824
Dispersion correction	-0.026617463	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.69573	1.43990	0.74417
y	-16.15465	14.29511	-1.85953
z	3.16083	-2.72107	0.43976
μ [Debye]			5.21227

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1782.70521191	Eh
Final Single Point Energy	-1782.73182938
Nuclear Repulsion	3115.0114776	Eh
Dispersion correction	-0.026617463	Eh

Report data

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