Mecarbam_CONF721_gas

Title:	Mecarbam_CONF721_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382486
Program:	Orca 5.0.4 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C10H20NO5PS2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

39
Mecarbam_CONF721_gas
S	-0.062383	0.850583	-1.054306
S	-2.827229	1.603350	0.811854
P	-1.820280	0.244305	-0.104912
O	-2.541720	-0.488358	-1.335873
O	-1.334505	-0.999081	0.772525
O	3.941690	-0.872012	-0.407560
O	0.906334	0.762080	2.452209
O	2.927064	1.009859	-1.048676
N	2.371759	-0.037442	0.930651
C	0.702320	1.756757	0.327193
C	1.334760	0.814077	1.327519
C	-3.398285	0.241830	-2.225510
C	-1.943577	-1.338150	2.026127
C	2.766138	-1.096447	1.856844
C	3.066152	0.113869	-0.258737
C	-4.849799	-0.017757	-1.898419
C	-3.277698	-2.024193	1.843175
C	4.754920	-0.845078	-1.584464
C	5.664083	-2.049316	-1.535123
H	-0.066881	2.321493	0.854259
H	1.409547	2.451477	-0.116081
H	-3.151160	-0.103103	-3.229783
H	-3.181603	1.312425	-2.180007
H	-2.043935	-0.440224	2.638462
H	-1.225166	-1.996947	2.512383
H	3.789143	-0.958313	2.202225
H	2.681652	-2.071992	1.384027
H	2.107447	-1.063113	2.715712
H	-5.487830	0.486154	-2.625060
H	-5.097671	0.364917	-0.909210
H	-5.078079	-1.082728	-1.931001
H	-3.192725	-2.894955	1.193984
H	-4.017919	-1.344662	1.421026
H	-3.651409	-2.358983	2.811350
H	5.331153	0.082073	-1.615023
H	4.119745	-0.866094	-2.472147
H	6.297426	-2.060909	-2.421753
H	6.314414	-2.026505	-0.661249
H	5.097297	-2.979584	-1.518219

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	C10	1.820566
S1	P3	2.087851
S2	P3	1.923905
P3	O4	1.603913
P3	O5	1.597461
O4	C12	1.434689
O5	C13	1.434383
O6	C18	1.430794
O6	C15	1.326905
O7	C11	1.204649
O8	C15	1.202559
N9	C11	1.399270
N9	C15	1.385540
N9	C14	1.461116
C10	H21	1.085955
C10	C11	1.513036
C10	H20	1.090136
C12	C16	1.510386
C12	H23	1.093250
C12	H22	1.090236
C13	H24	1.091466
C13	H25	1.089299
C13	C17	1.511293
C14	H26	1.088535
C14	H28	1.082885
C14	H27	1.087374
C16	H30	1.089226
C16	H29	1.090421
C16	H31	1.089650
C17	H33	1.089908
C17	H34	1.090462
C17	H32	1.089447
C18	H36	1.091728
C18	H35	1.092056
C18	C19	1.509702
C19	H37	1.089665
C19	H39	1.089463
C19	H38	1.089544

Total SCF energy

	Value	Units
Total Energy	-1961.97416839	Eh
Nuclear Repulsion	2112.66335850	Eh
Electronic Energy	-4074.63752689	Eh
One Electron Energy	-6903.04498475	Eh
Two Electron Energy	2828.40745786	Eh
Potential Energy	-3918.38876745	Eh
Kinetic Energy	1956.41459906	Eh
Virial Ratio	2.00284171
Dispersion correction	-0.019180883	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.38091	-1.36763	1.01328
y	-14.99816	13.69426	-1.30391
z	-2.01309	1.41438	-0.59871
μ [Debye]			4.46472

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1961.97416839	Eh
Final Single Point Energy	-1961.99334927
Nuclear Repulsion	2112.6633585	Eh
Dispersion correction	-0.019180883	Eh

Report data

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