topramezone_CONF5_gas

Title:	topramezone_CONF5_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376026
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H17N3O5S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

42
topramezone_CONF5_gas
S	3.453303	-1.527817	0.528132
O	3.586606	2.508703	-1.268815
O	3.546197	-2.878009	1.059281
O	3.861453	-1.255094	-0.842100
O	-2.817173	0.129228	2.357543
O	-5.283562	0.618134	1.226102
N	2.913113	1.872640	-0.272422
N	-5.053351	0.311728	-1.068356
N	-4.105859	-0.008457	-1.984475
C	1.275429	0.160644	0.114245
C	1.753670	-0.992467	0.733023
C	-0.065917	0.529711	0.282010
C	2.143895	0.986198	-0.751958
C	-0.895999	-0.296716	1.045020
C	2.164635	0.920737	-2.250835
C	0.932604	-1.785002	1.518295
C	-0.392328	-1.428110	1.673491
C	3.371974	1.812412	-2.506966
C	-0.556609	1.824610	-0.306549
C	-2.351180	-0.009705	1.231120
C	-3.196449	0.043232	0.075044
C	4.362511	-0.451906	1.623180
C	-4.555968	0.343645	0.166310
C	-3.002605	-0.170926	-1.311492
C	-6.403895	0.562046	-1.499169
H	2.297397	-0.096768	-2.612354
H	1.233380	1.312740	-2.670315
H	1.321262	-2.676002	1.990900
H	-1.047280	-2.041020	2.278296
H	4.259836	1.220408	-2.739909
H	3.218384	2.552127	-3.291664
H	-0.762464	1.739385	-1.375028
H	-1.473095	2.169380	0.165178
H	0.188499	2.608466	-0.179157
H	4.215680	0.586715	1.337323
H	4.029567	-0.621121	2.644625
H	5.413107	-0.725238	1.528231
H	-2.093178	-0.452735	-1.820425
H	-6.795324	-0.310569	-2.018095
H	-6.429140	1.415905	-2.173419
H	-7.028257	0.772702	-0.635862
H	-4.684665	0.530673	1.994896

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	O4	1.455507
S1	O3	1.453880
S1	C11	1.793692
S1	C22	1.784201
O2	N7	1.360503
O2	C18	1.436630
O5	C20	1.226899
O6	C23	1.314495
O6	H42	0.978454
N7	C13	1.267845
N8	C25	1.439524
N8	C23	1.331469
N8	N9	1.356294
N9	C24	1.302487
C10	C13	1.478540
C10	C11	1.393293
C10	C12	1.401273
C11	C16	1.385248
C12	C19	1.504641
C12	C14	1.397928
C13	C15	1.500449
C14	C17	1.388781
C14	C20	1.494845
C15	C18	1.522614
C15	H27	1.094014
C15	H26	1.087951
C16	H28	1.080875
C16	C17	1.380906
C17	H29	1.081855
C18	H30	1.092259
C18	H31	1.089275
C19	H34	1.088965
C19	H33	1.086894
C19	H32	1.091461
C20	C21	1.433106
C21	C24	1.416305
C21	C23	1.395303
C22	H37	1.089714
C22	H36	1.087582
C22	H35	1.087202
C24	H38	1.079577
C25	H40	1.088267
C25	H41	1.086049
C25	H39	1.088098

Total SCF energy

	Value	Units
Total Energy	-1558.55021669	Eh
Nuclear Repulsion	2430.73592634	Eh
Electronic Energy	-3989.28614303	Eh
One Electron Energy	-6963.71882557	Eh
Two Electron Energy	2974.43268254	Eh
Potential Energy	-3111.56040239	Eh
Kinetic Energy	1553.01018570	Eh
Virial Ratio	2.00356729
Dispersion correction	-0.023727997	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.98508	2.37991	-1.60517
y	7.52948	-6.79691	0.73257
z	-7.15926	6.76983	-0.38943
μ [Debye]			4.59277

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1558.55021669	Eh
Final Single Point Energy	-1558.57394469
Nuclear Repulsion	2430.73592634	Eh
Dispersion correction	-0.023727997	Eh

Report data

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