chlorimuron_methyl_CONF73_gas

Title:	chlorimuron_methyl_CONF73_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427582
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_CONF73_gas
Cl	-2.322822	2.936348	-1.507438
S	1.893214	-0.939714	-1.386944
O	1.507073	1.324716	0.663132
O	2.181332	0.385225	-1.885895
O	2.040340	-2.096754	-2.232548
O	3.560682	2.127623	1.081943
O	0.184176	-2.935206	0.032388
O	-5.757041	0.172460	0.843621
N	0.293779	-0.851564	-0.874993
N	-1.652948	-1.644864	0.141923
N	-3.698098	-0.733786	0.491226
N	-2.025234	0.526672	-0.604970
C	2.832759	-1.238767	0.101761
C	3.233512	-0.214582	0.963911
C	3.276300	-2.539194	0.291988
C	4.103375	-0.526731	2.001693
C	4.113125	-2.835436	1.355580
C	4.532073	-1.827831	2.206358
C	2.807379	1.216598	0.883964
C	-0.329315	-1.878987	-0.232611
C	0.938868	2.618330	0.429559
C	-2.476107	-0.564950	-0.005595
C	-0.013451	2.973426	1.547650
C	-4.533975	0.273869	0.369369
C	-4.179065	1.478963	-0.254977
C	-2.890686	1.520684	-0.719921
C	-6.137616	-1.039927	1.482179
H	2.973258	-3.317542	-0.391717
H	4.441357	0.264409	2.656839
H	-0.197871	0.032211	-1.006196
H	4.445188	-3.853590	1.505074
H	5.199377	-2.049481	3.028322
H	-2.074427	-2.432032	0.612191
H	0.414611	2.547629	-0.523467
H	1.724055	3.366126	0.327880
H	-0.786426	2.214579	1.669022
H	0.509830	3.087267	2.496672
H	-0.507190	3.918475	1.321482
H	-4.870580	2.300142	-0.356960
H	-7.172285	-0.899927	1.781404
H	-5.525335	-1.238257	2.361888
H	-6.063297	-1.890313	0.804581

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	1.716612
S2	C13	1.785615
S2	N9	1.681683
S2	O4	1.444793
S2	O5	1.440637
O3	C21	1.432079
O3	C19	1.323349
O6	C19	1.198594
O7	C20	1.203950
O8	C27	1.422138
O8	C24	1.315709
N9	C20	1.362534
N9	H30	1.019800
N10	C20	1.395383
N10	C22	1.365857
N10	H33	1.009173
N11	C22	1.329887
N11	C24	1.314879
N12	C22	1.324453
N12	C26	1.322982
C13	C14	1.397448
C13	C15	1.387092
C14	C19	1.495412
C14	C16	1.389637
C15	C17	1.385375
C15	H28	1.079404
C16	C18	1.385110
C16	H29	1.081365
C17	C18	1.383694
C17	H31	1.081319
C18	H32	1.081688
C21	C23	1.511004
C21	H34	1.090001
C21	H35	1.089062
C23	H36	1.089986
C23	H38	1.089976
C23	H37	1.089691
C24	C25	1.402862
C25	C26	1.370341
C25	H39	1.078392
C27	H41	1.090005
C27	H42	1.089871
C27	H40	1.086129

Total SCF energy

	Value	Units
Total Energy	-2109.55675127	Eh
Nuclear Repulsion	3002.68993403	Eh
Electronic Energy	-5112.24668530	Eh
One Electron Energy	-8867.05756817	Eh
Two Electron Energy	3754.81088287	Eh
Potential Energy	-4212.63921102	Eh
Kinetic Energy	2103.08245975	Eh
Virial Ratio	2.00307848
Dispersion correction	-0.025186299	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.77599	1.14792	-2.62807
y	-1.73623	1.64349	-0.09274
z	17.07407	-15.15614	1.91793
μ [Debye]			8.27307

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2109.55675127	Eh
Final Single Point Energy	-2109.58193756
Nuclear Repulsion	3002.68993403	Eh
Dispersion correction	-0.025186299	Eh

Report data

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