chlorimuron_methyl_CONF13_gas

Title:	chlorimuron_methyl_CONF13_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427626
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H15ClN4O6S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

42
chlorimuron_methyl_CONF13_gas
Cl	-5.946072	-0.734962	-2.021098
S	1.476185	-0.752829	1.814755
O	3.136440	2.395876	-0.173407
O	1.630245	-1.823433	2.764753
O	1.497354	0.632229	2.236064
O	1.136708	1.467742	-0.580468
O	0.267711	-3.074620	0.365847
O	-2.972439	2.332419	0.576586
N	0.010920	-0.911382	1.030479
N	-1.628641	-2.003619	-0.210718
N	-2.276151	0.192611	0.205585
N	-3.634138	-1.308276	-1.011682
C	2.689436	-0.974526	0.532487
C	3.048516	0.078002	-0.308365
C	3.337955	-2.196919	0.465413
C	4.085383	-0.116760	-1.210755
C	4.351380	-2.383217	-0.461620
C	4.726499	-1.343410	-1.294593
C	2.311876	1.378579	-0.348393
C	-0.384449	-2.063590	0.407887
C	2.592919	3.720374	-0.210587
C	-2.541801	-0.989436	-0.335678
C	2.416667	4.231085	-1.624472
C	-3.182229	1.143017	0.057818
C	-4.374725	0.926645	-0.636707
C	-4.520623	-0.344503	-1.145277
C	-1.756258	2.569656	1.280272
H	3.053835	-2.995523	1.134607
H	4.388041	0.692115	-1.862080
H	-0.551600	-0.067547	0.902491
H	4.851220	-3.340065	-0.521847
H	5.524907	-1.481385	-2.011236
H	-1.898685	-2.867357	-0.658227
H	3.318608	4.324693	0.331334
H	1.651264	3.751312	0.339859
H	2.099555	5.274005	-1.594453
H	3.352971	4.187165	-2.180771
H	1.659212	3.668808	-2.167261
H	-5.115988	1.700108	-0.759603
H	-0.887434	2.443741	0.634748
H	-1.656744	1.913941	2.146080
H	-1.814127	3.600288	1.618899

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C26	1.717971
S2	C13	1.779140
S2	N9	1.669500
S2	O5	1.447873
S2	O4	1.439591
O3	C21	1.432164
O3	C19	1.321143
O6	C19	1.201178
O7	C20	1.203853
O8	C27	1.424974
O8	C24	1.314462
N9	C20	1.368035
N9	H30	1.022187
N10	C20	1.390785
N10	C22	1.370417
N10	H33	1.009570
N11	C22	1.326940
N11	C24	1.321395
N12	C22	1.323571
N12	C26	1.316268
C13	C14	1.394197
C13	C15	1.385395
C14	C19	1.495240
C14	C16	1.388284
C15	C17	1.386047
C15	H28	1.079960
C16	C18	1.386625
C16	H29	1.081714
C17	C18	1.384109
C17	H31	1.081215
C18	H32	1.081698
C21	C23	1.513592
C21	H35	1.091175
C21	H34	1.088809
C23	H36	1.090478
C23	H37	1.089983
C23	H38	1.088354
C24	C25	1.396864
C25	C26	1.376861
C25	H39	1.078341
C27	H41	1.090637
C27	H40	1.089684
C27	H42	1.086379

Total SCF energy

	Value	Units
Total Energy	-2109.56081949	Eh
Nuclear Repulsion	2967.83284314	Eh
Electronic Energy	-5077.39366264	Eh
One Electron Energy	-8797.53811026	Eh
Two Electron Energy	3720.14444762	Eh
Potential Energy	-4212.63778930	Eh
Kinetic Energy	2103.07696981	Eh
Virial Ratio	2.00308303
Dispersion correction	-0.024203628	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	25.50711	-24.86531	0.64180
y	20.87672	-19.15588	1.72084
z	-1.83977	0.56141	-1.27836
μ [Debye]			5.68784

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2109.56081949	Eh
Final Single Point Energy	-2109.58502312
Nuclear Repulsion	2967.83284314	Eh
Dispersion correction	-0.024203628	Eh

Report data

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