foramsulfuron_CONF160_gas

Title:	foramsulfuron_CONF160_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428085
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H20N6O7S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

51
foramsulfuron_CONF160_gas
S	-0.963887	1.289720	-1.353538
O	-1.546349	1.262402	-2.670792
O	-0.488750	2.529877	-0.772231
O	0.259865	0.897485	1.829903
O	-0.664003	-1.582776	-2.100485
O	-6.408365	-2.212696	1.253770
O	5.678197	-2.969737	-0.170107
O	4.264694	1.410660	0.440043
N	0.364548	0.286775	-1.298228
N	-1.056480	2.676869	2.321502
N	-5.064989	-1.582794	-0.494925
N	1.482959	-1.745968	-1.437502
N	3.576018	-2.355650	-0.807464
N	2.861176	-0.127418	-0.496656
C	-2.108774	0.543013	-0.218909
C	-1.984172	0.759324	1.148858
C	-3.135176	-0.216513	-0.743916
C	-4.070632	-0.806913	0.101793
C	-2.934243	0.177343	1.975506
C	-0.812065	1.468766	1.768412
C	-3.967440	-0.598633	1.476285
C	-2.175032	3.507954	1.938263
C	0.037658	3.375900	2.955392
C	0.310804	-1.037440	-1.646663
C	2.688919	-1.378386	-0.886651
C	-6.122386	-2.214841	0.084691
C	4.748503	-2.036025	-0.281528
C	4.041734	0.177133	0.032188
C	5.056653	-0.757564	0.167126
C	5.370867	-4.283751	-0.606091
C	3.205287	2.357684	0.365399
H	-3.197072	-0.353857	-1.815670
H	-2.866841	0.328208	3.045356
H	-4.680697	-1.037205	2.154676
H	-4.978963	-1.701949	-1.491599
H	-2.582239	4.012185	2.815428
H	-2.970288	2.919362	1.491503
H	-1.868583	4.264877	1.212285
H	0.726706	2.671790	3.412077
H	0.589958	3.989361	2.237308
H	-0.357084	4.031271	3.731690
H	1.421589	-2.718193	-1.699003
H	-6.715060	-2.752116	-0.674446
H	6.014869	-0.510697	0.597404
H	6.264018	-4.872767	-0.414085
H	5.137644	-4.313990	-1.670914
H	4.530846	-4.707591	-0.054655
H	3.613440	3.281507	0.766849
H	2.347331	2.047408	0.961931
H	2.884944	2.529249	-0.663405
H	1.197880	0.617967	-0.798860

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	C15	1.776435
S1	N9	1.665442
S1	O3	1.449711
S1	O2	1.440544
O4	C20	1.216214
O5	C24	1.205651
O6	C26	1.203551
O7	C30	1.418156
O7	C27	1.322333
O8	C31	1.422944
O8	C28	1.318198
N9	C24	1.370343
N9	H51	1.026401
N10	C22	1.445245
N10	C23	1.444853
N10	C20	1.350985
N11	C18	1.395281
N11	C26	1.361443
N11	H35	1.007451
N12	C24	1.385535
N12	C25	1.375824
N12	H42	1.008648
N13	C27	1.324194
N13	C25	1.322218
N14	C28	1.328964
N14	C25	1.321624
C15	C16	1.390361
C15	C17	1.380584
C16	C20	1.503659
C16	C19	1.387330
C17	C18	1.392434
C17	H32	1.082290
C18	C21	1.394008
C19	C21	1.385228
C19	H33	1.082535
C21	H34	1.077634
C22	H38	1.092652
C22	H36	1.090635
C22	H37	1.085572
C23	H40	1.094081
C23	H41	1.089941
C23	H39	1.085873
C26	H43	1.102822
C27	C29	1.389500
C28	C29	1.386336
C29	H44	1.079009
C30	H47	1.090577
C30	H46	1.090484
C30	H45	1.086980
C31	H50	1.091097
C31	H49	1.090051
C31	H48	1.086830

Total SCF energy

	Value	Units
Total Energy	-1913.34234154	Eh
Nuclear Repulsion	3491.77806866	Eh
Electronic Energy	-5405.12041020	Eh
One Electron Energy	-9565.59900470	Eh
Two Electron Energy	4160.47859450	Eh
Potential Energy	-3819.79627699	Eh
Kinetic Energy	1906.45393545	Eh
Virial Ratio	2.00361320
Dispersion correction	-0.030321830	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.32048	-3.81874	0.50174
y	7.72501	-7.75650	-0.03150
z	12.51512	-12.03041	0.48471
μ [Debye]			1.77504

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1913.34234154	Eh
Final Single Point Energy	-1913.37266337
Nuclear Repulsion	3491.77806866	Eh
Dispersion correction	-0.030321830	Eh

Report data

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