chlorsulfuron_CONF10_gas

Title:	chlorsulfuron_CONF10_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428291
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C12H12ClN5O4S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

35
chlorsulfuron_CONF10_gas
Cl	1.188617	-0.200285	2.200846
S	1.728702	-1.244037	-0.848801
O	2.246961	-1.425042	-2.180237
O	1.453494	-2.375175	0.006263
O	0.957955	1.383678	-2.097831
O	-3.427852	-1.822781	1.103033
N	0.270168	-0.432685	-0.906399
N	-1.199400	1.289397	-1.436759
N	-3.386762	1.597232	-0.887616
N	-2.260884	-0.330797	-0.150461
N	-4.518043	-0.003356	0.419164
C	2.788123	-0.089270	-0.011286
C	2.564072	0.316729	1.300901
C	3.887747	0.393171	-0.706704
C	3.446735	1.192346	1.912420
C	4.771961	1.262393	-0.092305
C	0.094894	0.773625	-1.525998
C	4.550504	1.657802	1.216711
C	-2.315425	0.826547	-0.800734
C	-4.462624	1.133060	-0.257446
C	-3.389933	-0.695072	0.437963
C	-5.704216	1.953069	-0.342328
C	-2.254690	-2.625581	1.162868
H	-0.520788	-0.840849	-0.400024
H	4.041499	0.090028	-1.732037
H	3.265032	1.507123	2.930445
H	5.626367	1.634006	-0.640170
H	5.234652	2.339375	1.703874
H	-6.429214	1.636889	0.401961
H	-5.474931	3.009805	-0.219119
H	-6.151572	1.835682	-1.331081
H	-2.522996	-3.490669	1.761777
H	-1.425108	-2.101798	1.638916
H	-1.939937	-2.957948	0.173007
H	-1.317057	2.178700	-1.900535

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	C13	1.723102
S2	C12	1.776877
S2	N7	1.670009
S2	O4	1.444419
S2	O3	1.440166
O5	C17	1.201679
O6	C23	1.422806
O6	C21	1.309765
N7	C17	1.367409
N7	H24	1.024024
N8	C17	1.396131
N8	C19	1.365383
N8	H35	1.009847
N9	C20	1.330432
N9	C19	1.322599
N10	C19	1.328636
N10	C21	1.324270
N11	C20	1.323750
N11	C21	1.323426
C12	C13	1.391714
C12	C14	1.387634
C13	C15	1.385552
C14	C16	1.383787
C14	H25	1.080205
C15	C18	1.385268
C15	H26	1.080960
C16	C18	1.385249
C16	H27	1.080862
C18	H28	1.081632
C20	C22	1.490359
C22	H31	1.091577
C22	H30	1.088321
C22	H29	1.086075
C23	H34	1.090579
C23	H33	1.090494
C23	H32	1.085844

Total SCF energy

	Value	Units
Total Energy	-1897.71006916	Eh
Nuclear Repulsion	2362.24051890	Eh
Electronic Energy	-4259.95058807	Eh
One Electron Energy	-7300.12225230	Eh
Two Electron Energy	3040.17166423	Eh
Potential Energy	-3789.79678464	Eh
Kinetic Energy	1892.08671548	Eh
Virial Ratio	2.00297204
Dispersion correction	-0.018715335	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.88566	8.67746	-0.20820
y	4.98965	-3.82880	1.16085
z	-0.43500	1.37275	0.93775
μ [Debye]			3.82986

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1897.71006916	Eh
Final Single Point Energy	-1897.7287845
Nuclear Repulsion	2362.2405189	Eh
Dispersion correction	-0.018715335	Eh

Report data

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