ethametsulfuron_CONF434_gas

Title:	ethametsulfuron_CONF434_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428492
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H18N6O6S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
ethametsulfuron_CONF434_gas
S	1.479799	-2.099737	0.265511
O	1.684425	-3.313189	-0.482459
O	1.056241	-2.138050	1.649904
O	2.694521	0.298365	3.305007
O	1.161525	0.824519	1.762918
O	-4.410050	2.430282	-2.460776
O	1.267555	-1.146926	-2.562089
N	0.325217	-1.163744	-0.486829
N	-0.668960	-0.032900	-2.259419
N	-1.902060	0.251911	-0.312695
N	-2.563869	1.207933	-2.365146
N	-3.875977	1.544749	-0.432272
N	-3.197683	0.605934	1.535511
C	2.970794	-1.133479	0.159701
C	3.237953	-0.123706	1.082370
C	3.901879	-1.487330	-0.803092
C	4.469564	0.515198	1.031330
C	5.114747	-0.818946	-0.858884
C	5.399212	0.176492	0.060000
C	2.226551	0.364510	2.068819
C	0.385197	-0.820854	-1.810281
C	-1.752861	0.490652	-1.608023
C	-2.984527	0.806452	0.234749
C	-3.606613	1.706418	-1.712770
C	-5.577470	3.011602	-1.881611
C	1.827179	0.741042	4.341444
C	-6.720847	2.025118	-1.779432
C	-2.303631	-0.135687	2.392128
H	3.679739	-2.280439	-1.501545
H	-0.409411	-0.738495	0.091394
H	4.701421	1.291417	1.748169
H	5.838321	-1.086638	-1.616440
H	6.349732	0.691760	0.027124
H	-5.344834	3.440022	-0.905679
H	-5.835283	3.825833	-2.558050
H	-4.012464	1.049037	1.920422
H	2.381926	0.617350	5.267028
H	1.550425	1.788277	4.217655
H	0.921039	0.136074	4.378131
H	-6.496781	1.224088	-1.077252
H	-7.614548	2.540361	-1.425649
H	-6.951952	1.586096	-2.749603
H	-2.729530	-0.157555	3.391988
H	-1.316721	0.323960	2.443111
H	-2.182003	-1.165068	2.054257
H	-0.613848	0.204755	-3.239052

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	C14	1.779864
S1	N8	1.665881
S1	O3	1.448245
S1	O2	1.440068
O4	C26	1.422128
O4	C20	1.323455
O5	C20	1.199777
O6	C25	1.426967
O6	C24	1.314916
O7	C21	1.204198
N8	C21	1.368465
N8	H30	1.027062
N9	C21	1.390627
N9	C22	1.368673
N9	H46	1.009553
N10	C23	1.333771
N10	C22	1.325569
N11	C24	1.327176
N11	C22	1.321159
N12	C23	1.335920
N12	C24	1.318472
N13	C28	1.443303
N13	C23	1.333276
N13	H36	1.004174
C14	C15	1.393676
C14	C16	1.385316
C15	C20	1.494781
C15	C17	1.388405
C16	C18	1.385965
C16	H29	1.079910
C17	C19	1.386524
C17	H31	1.081726
C18	C19	1.384256
C18	H32	1.081254
C19	H33	1.081698
C25	C27	1.513573
C25	H34	1.090920
C25	H35	1.089500
C26	H38	1.090237
C26	H39	1.090148
C26	H37	1.086163
C27	H41	1.090568
C27	H42	1.089670
C27	H40	1.088536
C28	H45	1.090218
C28	H44	1.089893
C28	H43	1.087009

Total SCF energy

	Value	Units
Total Energy	-1760.70023255	Eh
Nuclear Repulsion	2982.32145629	Eh
Electronic Energy	-4743.02168884	Eh
One Electron Energy	-8341.82716784	Eh
Two Electron Energy	3598.80547900	Eh
Potential Energy	-3515.13361198	Eh
Kinetic Energy	1754.43337943	Eh
Virial Ratio	2.00357201
Dispersion correction	-0.024859232	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.90578	16.29779	-0.60798
y	12.70332	-10.76683	1.93649
z	10.26275	-8.55701	1.70574
μ [Debye]			6.73896

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1760.70023255	Eh
Final Single Point Energy	-1760.72509178
Nuclear Repulsion	2982.32145629	Eh
Dispersion correction	-0.024859232	Eh

Report data

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