orthosulfamuron_CONF377_gas

Title:	orthosulfamuron_CONF377_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/425923
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_CONF377_gas
S	1.781480	0.614507	2.008497
O	1.936034	2.015455	1.707646
O	2.049832	0.059998	3.302332
O	0.013643	-1.668174	-1.254189
O	0.236970	-1.931993	1.999539
O	-5.617017	-0.105019	-0.856093
O	-2.305794	3.145629	-0.637129
N	2.714857	-0.245818	0.929714
N	1.855549	-2.880525	-0.727998
N	0.197379	0.304144	1.577907
N	-1.681980	-1.013596	1.240256
N	-3.644666	-0.561550	0.192077
N	-1.976473	1.101056	0.320719
C	2.739671	0.159449	-0.427399
C	2.074071	-0.553849	-1.426077
C	1.219906	-1.752094	-1.129830
C	3.460311	1.301934	-0.761440
C	2.121177	-0.096860	-2.738476
C	3.504371	1.742042	-2.072004
C	2.834188	1.042913	-3.065452
C	1.087648	-4.049213	-0.360167
C	3.281460	-3.095705	-0.811071
C	-0.355633	-0.946615	1.627826
C	-2.455861	-0.110322	0.552237
C	-4.414102	0.286052	-0.471712
C	-2.753620	1.934532	-0.360699
C	-4.020714	1.580367	-0.793599
C	-6.027395	-1.426381	-0.544594
C	-0.983425	3.490728	-0.248656
H	2.625603	-1.241314	1.104604
H	3.988754	1.837341	0.013693
H	1.586505	-0.641152	-3.506006
H	4.069917	2.630529	-2.318150
H	2.866579	1.384326	-4.091174
H	-0.340190	1.041926	1.109379
H	0.036172	-3.798977	-0.286645
H	1.423137	-4.425303	0.606617
H	1.211244	-4.840411	-1.103910
H	3.500290	-3.920365	-1.494327
H	3.801136	-2.216500	-1.179947
H	3.696042	-3.359079	0.165076
H	-4.654445	2.258196	-1.344027
H	-6.053655	-1.599656	0.531586
H	-5.374170	-2.171060	-1.000055
H	-7.030059	-1.525424	-0.951982
H	-0.853718	3.464969	0.834207
H	-0.831901	4.508190	-0.598252
H	-0.239732	2.839633	-0.710670
H	-2.069846	-1.943586	1.280883

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	1.670661
S1	N8	1.665870
S1	O2	1.441199
S1	O3	1.433005
O4	C16	1.215557
O5	C23	1.208436
O6	C28	1.418252
O6	C25	1.322002
O7	C29	1.420797
O7	C26	1.320499
N8	C14	1.416550
N8	H30	1.014675
N9	C21	1.445961
N9	C22	1.444447
N9	C16	1.356048
N10	C23	1.368471
N10	H35	1.026071
N11	C23	1.383435
N11	C24	1.374105
N11	H49	1.008450
N12	C25	1.323283
N12	C24	1.321582
N13	C26	1.327769
N13	C24	1.323197
C14	C15	1.396129
C14	C17	1.391466
C15	C16	1.501050
C15	C18	1.390485
C17	C19	1.383190
C17	H31	1.080159
C18	C20	1.383611
C18	H32	1.082234
C19	C20	1.387395
C19	H33	1.081591
C20	H34	1.081535
C21	H38	1.092897
C21	H37	1.090260
C21	H36	1.083340
C22	H39	1.093064
C22	H41	1.092752
C22	H40	1.085879
C25	C27	1.390545
C26	C27	1.385050
C27	H42	1.078906
C28	H43	1.090356
C28	H44	1.090273
C28	H45	1.086789
C29	H48	1.091082
C29	H46	1.090908
C29	H47	1.086465

Total SCF energy

	Value	Units
Total Energy	-1799.99137506	Eh
Nuclear Repulsion	3281.51939409	Eh
Electronic Energy	-5081.51076915	Eh
One Electron Energy	-8991.67045695	Eh
Two Electron Energy	3910.15968780	Eh
Potential Energy	-3593.44129323	Eh
Kinetic Energy	1793.44991817	Eh
Virial Ratio	2.00364742
Dispersion correction	-0.031210981	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.05325	-2.25746	-0.20421
y	-10.12047	9.39487	-0.72560
z	-12.67037	10.75577	-1.91460
μ [Debye]			5.23009

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1799.99137506	Eh
Final Single Point Energy	-1800.02258604
Nuclear Repulsion	3281.51939409	Eh
Dispersion correction	-0.031210981	Eh

Report data

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