metsulfuron-methyl_CONF23_gas

Title:	metsulfuron-methyl_CONF23_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/429826
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H15N5O6S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

41
metsulfuron-methyl_CONF23_gas
S	1.599088	0.986729	1.521322
O	1.597931	-0.190681	2.360495
O	1.932634	2.284281	2.048527
O	2.713818	-2.811098	0.392108
O	0.773374	-1.783196	-0.025560
O	0.332921	2.919046	-0.387031
O	-5.631392	-0.056999	-1.578374
N	0.060611	1.034858	0.871900
N	-1.636581	1.830350	-0.509731
N	-2.213958	-0.237362	0.376676
N	-3.650570	0.931748	-1.070922
N	-4.257021	-1.199279	-0.254059
C	2.655381	0.672413	0.122476
C	2.821789	-0.617721	-0.381925
C	3.392089	1.734941	-0.374003
C	3.757612	-0.820256	-1.387696
C	4.301291	1.518915	-1.398079
C	4.486240	0.242720	-1.899931
C	1.971917	-1.775739	0.034685
C	-0.337900	1.990408	-0.019809
C	-2.521389	0.799318	-0.382631
C	-3.109339	-1.226108	0.390935
C	-4.477071	-0.089906	-0.954999
C	2.017321	-3.990779	0.778592
C	-2.760047	-2.429728	1.195101
C	-5.949767	1.090927	-2.350458
H	3.258788	2.722957	0.041478
H	-0.535772	0.205978	0.992261
H	3.912923	-1.814959	-1.783116
H	4.870537	2.349548	-1.791912
H	5.203695	0.067096	-2.690101
H	-2.724987	-2.172498	2.254746
H	-1.764677	-2.778364	0.920736
H	-3.489478	-3.220267	1.046509
H	2.782637	-4.715247	1.042167
H	1.378530	-3.805029	1.641835
H	-5.234078	1.245483	-3.158042
H	-6.934093	0.898693	-2.767894
H	-5.982768	1.992034	-1.737661
H	1.408199	-4.382900	-0.036544
H	-1.924936	2.566441	-1.137112

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	O2	1.445859
S1	C13	1.780820
S1	O3	1.439736
S1	N8	1.670622
O4	C19	1.322927
O4	C24	1.423420
O5	C19	1.200079
O6	C20	1.203005
O7	C23	1.312302
O7	C26	1.419581
N8	C20	1.366394
N8	H28	1.028203
N9	C21	1.364576
N9	H41	1.009250
N9	C20	1.397217
N10	C21	1.321275
N10	C22	1.333990
N11	C21	1.329034
N11	C23	1.319211
N12	C22	1.316781
N12	C23	1.330582
C13	C15	1.384989
C13	C14	1.395191
C14	C19	1.495611
C14	C16	1.388654
C15	H27	1.080078
C15	C17	1.386379
C16	H29	1.081625
C16	C18	1.386795
C17	H30	1.081248
C17	C18	1.383740
C18	H31	1.081644
C22	C25	1.489090
C24	H36	1.089837
C24	H35	1.086294
C24	H40	1.090521
C25	H33	1.089764
C25	H32	1.090983
C25	H34	1.085864
C26	H37	1.090087
C26	H39	1.090231
C26	H38	1.086326

Total SCF energy

	Value	Units
Total Energy	-1666.00858355	Eh
Nuclear Repulsion	2653.42861001	Eh
Electronic Energy	-4319.43719357	Eh
One Electron Energy	-7557.39654280	Eh
Two Electron Energy	3237.95934923	Eh
Potential Energy	-3326.17490245	Eh
Kinetic Energy	1660.16631889	Eh
Virial Ratio	2.00351908
Dispersion correction	-0.021291951	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.91523	4.69265	-0.22258
y	-11.09850	10.03496	-1.06354
z	-6.67718	4.93425	-1.74293
μ [Debye]			5.22058

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1666.00858355	Eh
Final Single Point Energy	-1666.0298755
Nuclear Repulsion	2653.42861001	Eh
Dispersion correction	-0.021291951	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License